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/H110-29daced8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H110-29daced8/inputs/seq.fa: 2 curr_seq: _GGAUGAAAACCUUUGUGAUGA_ curr_seq: _UCAUCACAAAGGUUUUCAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUGAAAACCUUUGUGAUGA chainId: B, chainSeq: UCAUCACAAAGGUUUUCAUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H110-29daced8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H110-29daced8/inputs/seq.fa: 2 curr_seq: _GGAUGAAAACCUUUGUGAUGA_ curr_seq: _UCAUCACAAAGGUUUUCAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUGAAAACCUUUGUGAUGA chainId: B, chainSeq: UCAUCACAAAGGUUUUCAUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H110-29daced8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H110-29daced8/inputs/seq.fa: 2 curr_seq: _GGAUGAAAACCUUUGUGAUGA_ curr_seq: _UCAUCACAAAGGUUUUCAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUGAAAACCUUUGUGAUGA chainId: B, chainSeq: UCAUCACAAAGGUUUUCAUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H110-29daced8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H110-29daced8/inputs/seq.fa: 2 curr_seq: _GGAUGAAAACCUUUGUGAUGA_ curr_seq: _UCAUCACAAAGGUUUUCAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUGAAAACCUUUGUGAUGA chainId: B, chainSeq: UCAUCACAAAGGUUUUCAUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H110-29daced8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H110-29daced8/inputs/seq.fa: 2 curr_seq: _GGAUGAAAACCUUUGUGAUGA_ curr_seq: _UCAUCACAAAGGUUUUCAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUGAAAACCUUUGUGAUGA chainId: B, chainSeq: UCAUCACAAAGGUUUUCAUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H110-29daced8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H110-29daced8/inputs/seq.fa: 2 curr_seq: _GGAUGAAAACCUUUGUGAUGA_ curr_seq: _UCAUCACAAAGGUUUUCAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUGAAAACCUUUGUGAUGA chainId: B, chainSeq: UCAUCACAAAGGUUUUCAUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H110-29daced8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H110-29daced8/inputs/seq.fa: 2 curr_seq: _GGAUGAAAACCUUUGUGAUGA_ curr_seq: _UCAUCACAAAGGUUUUCAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUGAAAACCUUUGUGAUGA chainId: B, chainSeq: UCAUCACAAAGGUUUUCAUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H110-29daced8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H110-29daced8/inputs/seq.fa: 2 curr_seq: _GGAUGAAAACCUUUGUGAUGA_ curr_seq: _UCAUCACAAAGGUUUUCAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUGAAAACCUUUGUGAUGA chainId: B, chainSeq: UCAUCACAAAGGUUUUCAUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H110-29daced8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H110-29daced8/inputs/seq.fa: 2 curr_seq: _GGAUGAAAACCUUUGUGAUGA_ curr_seq: _UCAUCACAAAGGUUUUCAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUGAAAACCUUUGUGAUGA chainId: B, chainSeq: UCAUCACAAAGGUUUUCAUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H110-29daced8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H110-29daced8/inputs/seq.fa: 2 curr_seq: _GGAUGAAAACCUUUGUGAUGA_ curr_seq: _UCAUCACAAAGGUUUUCAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUGAAAACCUUUGUGAUGA chainId: B, chainSeq: UCAUCACAAAGGUUUUCAUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: 654.149243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.149243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.676146 (E_RNA) where: Base-Base interactions energy: -4.464 where: short stacking energy: -4.464 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 654.149243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.149243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.676146 (E_RNA) where: Base-Base interactions energy: -4.464 where: short stacking energy: -4.464 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 654.149243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.149243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.676146 (E_RNA) where: Base-Base interactions energy: -4.464 where: short stacking energy: -4.464 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 654.149243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.149243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.676146 (E_RNA) where: Base-Base interactions energy: -4.464 where: short stacking energy: -4.464 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 654.149243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.149243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.676146 (E_RNA) where: Base-Base interactions energy: -4.464 where: short stacking energy: -4.464 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 654.149243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.149243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.676146 (E_RNA) where: Base-Base interactions energy: -4.464 where: short stacking energy: -4.464 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 654.149243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.149243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.676146 (E_RNA) where: Base-Base interactions energy: -4.464 where: short stacking energy: -4.464 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 654.149243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.149243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.676146 (E_RNA) where: Base-Base interactions energy: -4.464 where: short stacking energy: -4.464 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 654.149243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.149243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.676146 (E_RNA) where: Base-Base interactions energy: -4.464 where: short stacking energy: -4.464 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 654.149243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.149243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.676146 (E_RNA) where: Base-Base interactions energy: -4.464 where: short stacking energy: -4.464 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -314.835281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.835281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.637568 (E_RNA) where: Base-Base interactions energy: -210.302 where: short stacking energy: -65.999 Base-Backbone interact. energy: 0.370 local terms energy: -120.800638 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: 15.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -346.230036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.230036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.874872 (E_RNA) where: Base-Base interactions energy: -255.374 where: short stacking energy: -72.294 Base-Backbone interact. energy: -0.131 local terms energy: -97.492745 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -401.164127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.164127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.185791 (E_RNA) where: Base-Base interactions energy: -299.231 where: short stacking energy: -85.179 Base-Backbone interact. energy: -0.094 local terms energy: -108.177278 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -351.613086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.613086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.973135 (E_RNA) where: Base-Base interactions energy: -249.470 where: short stacking energy: -89.120 Base-Backbone interact. energy: -0.103 local terms energy: -111.675510 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -350.376650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.376650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.582485 (E_RNA) where: Base-Base interactions energy: -260.218 where: short stacking energy: -82.244 Base-Backbone interact. energy: -0.096 local terms energy: -98.353690 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 8.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -379.000604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.000604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.851912 (E_RNA) where: Base-Base interactions energy: -272.483 where: short stacking energy: -104.150 Base-Backbone interact. energy: 0.763 local terms energy: -122.132301 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 14.851 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -291.934969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.934969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.972705 (E_RNA) where: Base-Base interactions energy: -200.489 where: short stacking energy: -81.519 Base-Backbone interact. energy: -0.351 local terms energy: -113.077303 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 20.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -294.331208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.331208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.739017 (E_RNA) where: Base-Base interactions energy: -206.305 where: short stacking energy: -78.442 Base-Backbone interact. energy: -0.316 local terms energy: -105.995495 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 17.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -348.382140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.382140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.703030 (E_RNA) where: Base-Base interactions energy: -256.194 where: short stacking energy: -94.421 Base-Backbone interact. energy: -0.450 local terms energy: -102.710147 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 10.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -245.487432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.487432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.658286 (E_RNA) where: Base-Base interactions energy: -173.159 where: short stacking energy: -58.963 Base-Backbone interact. energy: -1.121 local terms energy: -88.378427 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 17.171 (S_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: -353.786302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.786302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.183463 (E_RNA) where: Base-Base interactions energy: -239.651 where: short stacking energy: -74.110 Base-Backbone interact. energy: -0.555 local terms energy: -124.769824 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: 8.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.792 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -427.660446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.660446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.403929 (E_RNA) where: Base-Base interactions energy: -304.670 where: short stacking energy: -104.955 Base-Backbone interact. energy: -0.309 local terms energy: -126.424843 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -370.762237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.762237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.553545 (E_RNA) where: Base-Base interactions energy: -275.408 where: short stacking energy: -88.095 Base-Backbone interact. energy: -0.152 local terms energy: -103.736482 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 7.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -369.709519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.709519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.177372 (E_RNA) where: Base-Base interactions energy: -266.033 where: short stacking energy: -80.718 Base-Backbone interact. energy: 1.594 local terms energy: -111.738224 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -16.392 Dist. restrs. and SS energy: 6.468 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -394.394948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.394948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.013599 (E_RNA) where: Base-Base interactions energy: -282.657 where: short stacking energy: -106.835 Base-Backbone interact. energy: -0.072 local terms energy: -122.332171 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 8.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -420.049608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.049608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.033779 (E_RNA) where: Base-Base interactions energy: -303.515 where: short stacking energy: -108.071 Base-Backbone interact. energy: -0.288 local terms energy: -124.231664 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 7.984 (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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -335.318014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.318014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.861173 (E_RNA) where: Base-Base interactions energy: -244.041 where: short stacking energy: -75.611 Base-Backbone interact. energy: 1.193 local terms energy: -109.012905 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 16.543 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -372.984869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.984869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.827982 (E_RNA) where: Base-Base interactions energy: -284.787 where: short stacking energy: -100.476 Base-Backbone interact. energy: 0.086 local terms energy: -98.127297 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 9.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -365.324692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.324692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.734296 (E_RNA) where: Base-Base interactions energy: -274.773 where: short stacking energy: -100.417 Base-Backbone interact. energy: -0.838 local terms energy: -96.123705 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 6.410 (S_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: -300.950869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.950869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.803637 (E_RNA) where: Base-Base interactions energy: -225.367 where: short stacking energy: -79.534 Base-Backbone interact. energy: -0.291 local terms energy: -85.145737 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -0.271 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 9.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -447.416860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.416860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.743321 (E_RNA) where: Base-Base interactions energy: -321.738 where: short stacking energy: -109.493 Base-Backbone interact. energy: -0.256 local terms energy: -129.748777 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -359.769703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.769703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.994442 (E_RNA) where: Base-Base interactions energy: -263.047 where: short stacking energy: -84.602 Base-Backbone interact. energy: -0.519 local terms energy: -108.646560 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: 11.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -374.598802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.598802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.807347 (E_RNA) where: Base-Base interactions energy: -280.337 where: short stacking energy: -99.615 Base-Backbone interact. energy: -0.108 local terms energy: -101.362655 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -397.828620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.828620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.045666 (E_RNA) where: Base-Base interactions energy: -301.985 where: short stacking energy: -97.464 Base-Backbone interact. energy: -0.175 local terms energy: -98.886282 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -440.375541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.375541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.970856 (E_RNA) where: Base-Base interactions energy: -328.420 where: short stacking energy: -114.282 Base-Backbone interact. energy: -0.114 local terms energy: -118.436959 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 6.595 (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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -412.173824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.173824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.048580 (E_RNA) where: Base-Base interactions energy: -302.000 where: short stacking energy: -111.280 Base-Backbone interact. energy: -0.170 local terms energy: -116.878383 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 6.875 (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: 4 Temperature: 1.200000 Total energy: -411.186888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.186888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.584098 (E_RNA) where: Base-Base interactions energy: -301.647 where: short stacking energy: -114.775 Base-Backbone interact. energy: -0.589 local terms energy: -116.348006 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 7.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -338.308348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.308348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.757438 (E_RNA) where: Base-Base interactions energy: -249.541 where: short stacking energy: -81.755 Base-Backbone interact. energy: -0.359 local terms energy: -99.856548 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 11.449 (S_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: -328.948535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.948535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.771175 (E_RNA) where: Base-Base interactions energy: -248.678 where: short stacking energy: -82.383 Base-Backbone interact. energy: -0.473 local terms energy: -91.620418 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -10.156 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 11.823 (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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -391.438933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.438933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.794245 (E_RNA) where: Base-Base interactions energy: -278.402 where: short stacking energy: -99.175 Base-Backbone interact. energy: -0.563 local terms energy: -121.329942 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -433.261669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.261669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.506521 (E_RNA) where: Base-Base interactions energy: -313.650 where: short stacking energy: -108.432 Base-Backbone interact. energy: -0.107 local terms energy: -124.749598 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -385.750470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.750470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.105777 (E_RNA) where: Base-Base interactions energy: -270.061 where: short stacking energy: -97.136 Base-Backbone interact. energy: -0.049 local terms energy: -122.995662 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -379.511662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.511662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.090634 (E_RNA) where: Base-Base interactions energy: -280.590 where: short stacking energy: -78.899 Base-Backbone interact. energy: 1.042 local terms energy: -106.542600 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 6.579 (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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -489.862929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.862929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.183720 (E_RNA) where: Base-Base interactions energy: -359.555 where: short stacking energy: -114.531 Base-Backbone interact. energy: 0.603 local terms energy: -132.232095 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -34.362 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: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -390.851786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.851786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.773870 (E_RNA) where: Base-Base interactions energy: -287.564 where: short stacking energy: -93.575 Base-Backbone interact. energy: -0.460 local terms energy: -109.024368 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -452.091407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.091407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.189838 (E_RNA) where: Base-Base interactions energy: -331.055 where: short stacking energy: -110.799 Base-Backbone interact. energy: -0.019 local terms energy: -127.115943 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -414.634618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.634618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.001580 (E_RNA) where: Base-Base interactions energy: -311.115 where: short stacking energy: -115.502 Base-Backbone interact. energy: 4.312 local terms energy: -112.198454 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -345.260355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.260355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.290643 (E_RNA) where: Base-Base interactions energy: -253.969 where: short stacking energy: -92.351 Base-Backbone interact. energy: -0.848 local terms energy: -104.787571 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: 14.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -369.438856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.438856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.540886 (E_RNA) where: Base-Base interactions energy: -271.319 where: short stacking energy: -108.835 Base-Backbone interact. energy: -1.597 local terms energy: -112.625488 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 16.102 (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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -417.070108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.070108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.191012 (E_RNA) where: Base-Base interactions energy: -318.031 where: short stacking energy: -113.280 Base-Backbone interact. energy: -0.378 local terms energy: -109.782638 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 11.121 (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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -434.049991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.049991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.177423 (E_RNA) where: Base-Base interactions energy: -312.107 where: short stacking energy: -109.138 Base-Backbone interact. energy: -0.360 local terms energy: -126.710485 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 5.127 (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: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -440.480223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.480223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.639235 (E_RNA) where: Base-Base interactions energy: -330.478 where: short stacking energy: -117.007 Base-Backbone interact. energy: -0.311 local terms energy: -113.850192 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -485.061537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.061537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.287007 (E_RNA) where: Base-Base interactions energy: -359.423 where: short stacking energy: -126.629 Base-Backbone interact. energy: 1.019 local terms energy: -130.882847 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -368.595411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.595411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.257176 (E_RNA) where: Base-Base interactions energy: -262.517 where: short stacking energy: -66.653 Base-Backbone interact. energy: -0.696 local terms energy: -112.732351 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.689 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -455.366860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.366860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.734530 (E_RNA) where: Base-Base interactions energy: -337.680 where: short stacking energy: -110.759 Base-Backbone interact. energy: -0.359 local terms energy: -124.723640 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -396.243334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.243334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.584266 (E_RNA) where: Base-Base interactions energy: -304.726 where: short stacking energy: -99.428 Base-Backbone interact. energy: 2.244 local terms energy: -98.102061 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 4.341 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -352.787572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.787572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.500718 (E_RNA) where: Base-Base interactions energy: -265.703 where: short stacking energy: -105.193 Base-Backbone interact. energy: 0.570 local terms energy: -107.367263 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 19.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -383.306298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.306298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.501344 (E_RNA) where: Base-Base interactions energy: -294.308 where: short stacking energy: -104.771 Base-Backbone interact. energy: 0.379 local terms energy: -94.572227 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -406.961167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.961167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.233602 (E_RNA) where: Base-Base interactions energy: -298.469 where: short stacking energy: -105.836 Base-Backbone interact. energy: -0.241 local terms energy: -114.523669 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -371.532008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.532008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.075919 (E_RNA) where: Base-Base interactions energy: -264.905 where: short stacking energy: -95.678 Base-Backbone interact. energy: -0.528 local terms energy: -112.642909 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -452.647652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.647652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.602504 (E_RNA) where: Base-Base interactions energy: -336.929 where: short stacking energy: -124.499 Base-Backbone interact. energy: -0.391 local terms energy: -120.282766 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 4.955 (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: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -496.560817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.560817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.135317 (E_RNA) where: Base-Base interactions energy: -353.708 where: short stacking energy: -123.830 Base-Backbone interact. energy: -0.009 local terms energy: -146.418994 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 3.574 (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: 7 Temperature: 1.000000 Total energy: -433.365290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.365290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.992610 (E_RNA) where: Base-Base interactions energy: -326.728 where: short stacking energy: -109.011 Base-Backbone interact. energy: -1.088 local terms energy: -108.177042 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -456.400595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.400595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.577630 (E_RNA) where: Base-Base interactions energy: -341.953 where: short stacking energy: -120.443 Base-Backbone interact. energy: 0.849 local terms energy: -119.474009 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -406.764614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.764614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.718406 (E_RNA) where: Base-Base interactions energy: -308.388 where: short stacking energy: -108.686 Base-Backbone interact. energy: -0.158 local terms energy: -103.172318 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -374.584645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.584645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.783957 (E_RNA) where: Base-Base interactions energy: -279.800 where: short stacking energy: -87.170 Base-Backbone interact. energy: 1.427 local terms energy: -111.410836 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 15.199 (S_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: 7 Temperature: 1.200000 Total energy: -365.999864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.999864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.958723 (E_RNA) where: Base-Base interactions energy: -268.726 where: short stacking energy: -97.072 Base-Backbone interact. energy: -0.803 local terms energy: -106.429415 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 9.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -464.039153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.039153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.962444 (E_RNA) where: Base-Base interactions energy: -344.668 where: short stacking energy: -127.407 Base-Backbone interact. energy: -0.084 local terms energy: -121.210216 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -407.340866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.340866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.786562 (E_RNA) where: Base-Base interactions energy: -309.180 where: short stacking energy: -112.276 Base-Backbone interact. energy: 0.056 local terms energy: -107.662835 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 9.446 (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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -384.480313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.480313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.073983 (E_RNA) where: Base-Base interactions energy: -276.401 where: short stacking energy: -108.220 Base-Backbone interact. energy: -0.787 local terms energy: -118.885547 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 11.594 (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: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -504.402255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.402255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.009265 (E_RNA) where: Base-Base interactions energy: -375.375 where: short stacking energy: -130.730 Base-Backbone interact. energy: -0.025 local terms energy: -132.609967 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 3.607 (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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -462.377313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.377313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.238855 (E_RNA) where: Base-Base interactions energy: -333.206 where: short stacking energy: -127.641 Base-Backbone interact. energy: -0.473 local terms energy: -134.560006 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -464.689075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.689075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.574157 (E_RNA) where: Base-Base interactions energy: -334.889 where: short stacking energy: -113.952 Base-Backbone interact. energy: -0.011 local terms energy: -132.760522 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -418.041431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.041431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.189039 (E_RNA) where: Base-Base interactions energy: -300.958 where: short stacking energy: -89.591 Base-Backbone interact. energy: -0.652 local terms energy: -118.579267 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -23.919 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: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -417.941113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.941113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.600510 (E_RNA) where: Base-Base interactions energy: -319.719 where: short stacking energy: -116.043 Base-Backbone interact. energy: 0.685 local terms energy: -103.566358 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 4.659 (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: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -422.644184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.644184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.860084 (E_RNA) where: Base-Base interactions energy: -315.196 where: short stacking energy: -122.472 Base-Backbone interact. energy: -0.072 local terms energy: -118.592416 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 11.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -487.011560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.011560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.109784 (E_RNA) where: Base-Base interactions energy: -357.328 where: short stacking energy: -142.151 Base-Backbone interact. energy: -0.088 local terms energy: -131.693695 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 2.098 (S_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: 8 Temperature: 1.250000 Total energy: -373.310869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.310869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.580653 (E_RNA) where: Base-Base interactions energy: -282.900 where: short stacking energy: -110.402 Base-Backbone interact. energy: -0.288 local terms energy: -102.393406 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 12.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -451.510265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.510265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.418784 (E_RNA) where: Base-Base interactions energy: -338.399 where: short stacking energy: -129.585 Base-Backbone interact. energy: -0.187 local terms energy: -115.833512 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -406.965167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.965167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.618958 (E_RNA) where: Base-Base interactions energy: -299.648 where: short stacking energy: -103.011 Base-Backbone interact. energy: 1.964 local terms energy: -117.781087 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -509.893992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.893992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.115165 (E_RNA) where: Base-Base interactions energy: -374.805 where: short stacking energy: -128.196 Base-Backbone interact. energy: -0.002 local terms energy: -138.308547 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -479.144343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.144343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.834795 (E_RNA) where: Base-Base interactions energy: -344.080 where: short stacking energy: -122.058 Base-Backbone interact. energy: 2.872 local terms energy: -144.626859 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 6.690 (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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -448.453640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.453640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.530785 (E_RNA) where: Base-Base interactions energy: -330.753 where: short stacking energy: -113.983 Base-Backbone interact. energy: -0.066 local terms energy: -121.711776 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 4.077 (S_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: 9 Temperature: 1.050000 Total energy: -459.827132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.827132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.180517 (E_RNA) where: Base-Base interactions energy: -332.874 where: short stacking energy: -113.581 Base-Backbone interact. energy: -0.145 local terms energy: -131.347669 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -30.763 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -422.377960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.377960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.862658 (E_RNA) where: Base-Base interactions energy: -308.574 where: short stacking energy: -98.940 Base-Backbone interact. energy: -0.074 local terms energy: -117.603862 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -508.743821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.743821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.468271 (E_RNA) where: Base-Base interactions energy: -366.642 where: short stacking energy: -136.524 Base-Backbone interact. energy: -0.160 local terms energy: -143.666607 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -404.516261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.516261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.263730 (E_RNA) where: Base-Base interactions energy: -303.105 where: short stacking energy: -121.747 Base-Backbone interact. energy: 0.938 local terms energy: -117.096881 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 14.747 (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: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -492.461556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.461556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.295357 (E_RNA) where: Base-Base interactions energy: -352.934 where: short stacking energy: -124.407 Base-Backbone interact. energy: -0.051 local terms energy: -140.310187 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -42.069 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: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -404.242482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.242482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.673640 (E_RNA) where: Base-Base interactions energy: -294.886 where: short stacking energy: -108.989 Base-Backbone interact. energy: -0.363 local terms energy: -114.614440 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -426.342501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.342501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.633141 (E_RNA) where: Base-Base interactions energy: -327.284 where: short stacking energy: -112.324 Base-Backbone interact. energy: -0.094 local terms energy: -101.762687 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -471.241709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.241709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.999958 (E_RNA) where: Base-Base interactions energy: -346.884 where: short stacking energy: -120.529 Base-Backbone interact. energy: -0.008 local terms energy: -129.107975 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -493.154102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.154102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.528581 (E_RNA) where: Base-Base interactions energy: -364.727 where: short stacking energy: -121.376 Base-Backbone interact. energy: -0.175 local terms energy: -132.626217 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 4.374 (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: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -459.149886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.149886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.856512 (E_RNA) where: Base-Base interactions energy: -339.249 where: short stacking energy: -122.424 Base-Backbone interact. energy: -0.281 local terms energy: -126.385327 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -456.587143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.587143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.614142 (E_RNA) where: Base-Base interactions energy: -333.507 where: short stacking energy: -114.203 Base-Backbone interact. energy: 0.148 local terms energy: -128.255468 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -543.403406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.403406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.147132 (E_RNA) where: Base-Base interactions energy: -400.158 where: short stacking energy: -154.180 Base-Backbone interact. energy: -0.069 local terms energy: -147.615450 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -457.984103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.984103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.670173 (E_RNA) where: Base-Base interactions energy: -344.141 where: short stacking energy: -114.547 Base-Backbone interact. energy: -0.239 local terms energy: -117.290323 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -517.916143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.916143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.401142 (E_RNA) where: Base-Base interactions energy: -378.932 where: short stacking energy: -136.044 Base-Backbone interact. energy: -0.005 local terms energy: -139.464487 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -41.293 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: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -399.458735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.458735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.782014 (E_RNA) where: Base-Base interactions energy: -303.455 where: short stacking energy: -108.529 Base-Backbone interact. energy: 1.171 local terms energy: -112.497960 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 15.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -423.056160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.056160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.321505 (E_RNA) where: Base-Base interactions energy: -322.963 where: short stacking energy: -120.651 Base-Backbone interact. energy: 0.895 local terms energy: -106.820942 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -428.672670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.672670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.760358 (E_RNA) where: Base-Base interactions energy: -319.444 where: short stacking energy: -121.840 Base-Backbone interact. energy: -0.531 local terms energy: -117.785464 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 9.088 (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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -487.043418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.043418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.562113 (E_RNA) where: Base-Base interactions energy: -354.824 where: short stacking energy: -128.692 Base-Backbone interact. energy: -0.217 local terms energy: -137.520953 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -491.524252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.524252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.302774 (E_RNA) where: Base-Base interactions energy: -367.825 where: short stacking energy: -120.989 Base-Backbone interact. energy: -0.015 local terms energy: -125.462820 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -451.113448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.113448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.615206 (E_RNA) where: Base-Base interactions energy: -317.983 where: short stacking energy: -114.723 Base-Backbone interact. energy: -0.580 local terms energy: -136.052786 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -534.331372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.331372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.426462 (E_RNA) where: Base-Base interactions energy: -391.767 where: short stacking energy: -140.907 Base-Backbone interact. energy: 1.374 local terms energy: -145.033920 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -38.427 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: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -455.498705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.498705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.698870 (E_RNA) where: Base-Base interactions energy: -341.695 where: short stacking energy: -124.996 Base-Backbone interact. energy: -0.437 local terms energy: -117.566829 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -536.585651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.585651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.765248 (E_RNA) where: Base-Base interactions energy: -404.927 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.020 local terms energy: -132.819088 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -45.315 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: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -468.789883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.789883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.895661 (E_RNA) where: Base-Base interactions energy: -351.189 where: short stacking energy: -123.962 Base-Backbone interact. energy: 0.651 local terms energy: -119.357997 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -30.570 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: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -429.089800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.089800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.537343 (E_RNA) where: Base-Base interactions energy: -319.953 where: short stacking energy: -110.927 Base-Backbone interact. energy: -0.372 local terms energy: -113.211808 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 4.448 (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: 11 Temperature: 1.300000 Total energy: -404.332688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.332688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.869953 (E_RNA) where: Base-Base interactions energy: -303.665 where: short stacking energy: -101.018 Base-Backbone interact. energy: 2.648 local terms energy: -114.853098 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 11.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -437.659051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.659051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.731450 (E_RNA) where: Base-Base interactions energy: -324.642 where: short stacking energy: -129.287 Base-Backbone interact. energy: -1.410 local terms energy: -118.680057 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -500.856591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.856591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.975074 (E_RNA) where: Base-Base interactions energy: -356.861 where: short stacking energy: -121.527 Base-Backbone interact. energy: -0.575 local terms energy: -145.538636 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 2.118 (S_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: -475.917006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.917006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.590029 (E_RNA) where: Base-Base interactions energy: -341.556 where: short stacking energy: -138.445 Base-Backbone interact. energy: -0.656 local terms energy: -140.377638 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 6.673 (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: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -539.117530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.117530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.750860 (E_RNA) where: Base-Base interactions energy: -395.396 where: short stacking energy: -149.014 Base-Backbone interact. energy: -0.009 local terms energy: -146.345649 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 2.633 (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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -462.278468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.278468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.004939 (E_RNA) where: Base-Base interactions energy: -338.021 where: short stacking energy: -122.716 Base-Backbone interact. energy: -0.566 local terms energy: -130.418410 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -569.705880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.705880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.097202 (E_RNA) where: Base-Base interactions energy: -415.173 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.550 local terms energy: -154.374390 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -50.541 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: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -446.454653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.454653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.517071 (E_RNA) where: Base-Base interactions energy: -330.201 where: short stacking energy: -116.556 Base-Backbone interact. energy: -0.386 local terms energy: -117.930727 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -433.525770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.525770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.689192 (E_RNA) where: Base-Base interactions energy: -326.336 where: short stacking energy: -113.848 Base-Backbone interact. energy: -0.191 local terms energy: -113.162428 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -428.524573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.524573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.734825 (E_RNA) where: Base-Base interactions energy: -315.162 where: short stacking energy: -113.525 Base-Backbone interact. energy: -0.949 local terms energy: -116.623849 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 4.210 (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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -428.546557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.546557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.230937 (E_RNA) where: Base-Base interactions energy: -324.394 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.527 local terms energy: -112.309232 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -374.110146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.110146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.710373 (E_RNA) where: Base-Base interactions energy: -282.294 where: short stacking energy: -100.774 Base-Backbone interact. energy: 1.123 local terms energy: -104.539513 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 11.600 (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: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -504.877703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.877703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.846037 (E_RNA) where: Base-Base interactions energy: -373.721 where: short stacking energy: -127.461 Base-Backbone interact. energy: -0.005 local terms energy: -134.119795 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 2.968 (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: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -564.653444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.653444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.925991 (E_RNA) where: Base-Base interactions energy: -414.131 where: short stacking energy: -158.714 Base-Backbone interact. energy: -0.001 local terms energy: -150.794385 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -46.285 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: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -466.170491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.170491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.711508 (E_RNA) where: Base-Base interactions energy: -330.909 where: short stacking energy: -125.861 Base-Backbone interact. energy: -0.472 local terms energy: -143.330835 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 8.541 (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: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -566.772367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.772367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.998618 (E_RNA) where: Base-Base interactions energy: -415.938 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.001 local terms energy: -151.060091 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.653 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: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -475.131968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.131968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.179844 (E_RNA) where: Base-Base interactions energy: -362.717 where: short stacking energy: -130.378 Base-Backbone interact. energy: 0.838 local terms energy: -118.300693 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -32.267 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: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -437.925681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.925681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.558473 (E_RNA) where: Base-Base interactions energy: -317.066 where: short stacking energy: -100.905 Base-Backbone interact. energy: -0.252 local terms energy: -125.240394 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 4.633 (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: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -453.975480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.975480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.203165 (E_RNA) where: Base-Base interactions energy: -324.999 where: short stacking energy: -117.748 Base-Backbone interact. energy: -0.470 local terms energy: -138.938593 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 8.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -448.411296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.411296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.110716 (E_RNA) where: Base-Base interactions energy: -324.661 where: short stacking energy: -120.683 Base-Backbone interact. energy: -1.079 local terms energy: -126.370716 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -439.819489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.819489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.773372 (E_RNA) where: Base-Base interactions energy: -327.291 where: short stacking energy: -114.297 Base-Backbone interact. energy: -0.021 local terms energy: -118.461417 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -398.887548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.887548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.589488 (E_RNA) where: Base-Base interactions energy: -303.279 where: short stacking energy: -107.490 Base-Backbone interact. energy: 0.185 local terms energy: -101.494795 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -570.070768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.070768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.585653 (E_RNA) where: Base-Base interactions energy: -411.013 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.001 local terms energy: -159.571032 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -46.558 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: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -493.910118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.910118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.783079 (E_RNA) where: Base-Base interactions energy: -361.454 where: short stacking energy: -123.010 Base-Backbone interact. energy: -0.344 local terms energy: -135.031224 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -576.225956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.225956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.541710 (E_RNA) where: Base-Base interactions energy: -419.529 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.049 local terms energy: -156.964081 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -49.348 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: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -454.645264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.645264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.735377 (E_RNA) where: Base-Base interactions energy: -329.110 where: short stacking energy: -125.919 Base-Backbone interact. energy: 0.732 local terms energy: -135.357346 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 9.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -486.383936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.383936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.010995 (E_RNA) where: Base-Base interactions energy: -353.966 where: short stacking energy: -121.971 Base-Backbone interact. energy: -0.276 local terms energy: -135.769423 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -423.747219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.747219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.650068 (E_RNA) where: Base-Base interactions energy: -314.139 where: short stacking energy: -121.852 Base-Backbone interact. energy: -0.461 local terms energy: -119.083252 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 9.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -447.713180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.713180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.859555 (E_RNA) where: Base-Base interactions energy: -333.789 where: short stacking energy: -133.206 Base-Backbone interact. energy: -0.200 local terms energy: -121.007310 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -448.784523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.784523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.528668 (E_RNA) where: Base-Base interactions energy: -338.401 where: short stacking energy: -126.457 Base-Backbone interact. energy: -1.523 local terms energy: -118.604025 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 9.744 (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: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -407.980873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.980873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.997742 (E_RNA) where: Base-Base interactions energy: -309.343 where: short stacking energy: -105.168 Base-Backbone interact. energy: -0.150 local terms energy: -108.504707 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 10.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -454.967384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.967384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.484912 (E_RNA) where: Base-Base interactions energy: -351.154 where: short stacking energy: -125.073 Base-Backbone interact. energy: -0.014 local terms energy: -105.317412 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -35.015 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: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -578.103519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.103519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.229596 (E_RNA) where: Base-Base interactions energy: -415.837 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.726 local terms energy: -161.666548 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -47.270 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: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -578.862832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.862832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.052510 (E_RNA) where: Base-Base interactions energy: -419.413 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.005 local terms energy: -159.634315 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.190 (S_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: 15 Temperature: 1.000000 Total energy: -492.911596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.911596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.249691 (E_RNA) where: Base-Base interactions energy: -359.146 where: short stacking energy: -127.573 Base-Backbone interact. energy: 0.218 local terms energy: -136.321326 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 2.338 (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: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -495.597660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.597660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.632139 (E_RNA) where: Base-Base interactions energy: -356.228 where: short stacking energy: -127.776 Base-Backbone interact. energy: -0.723 local terms energy: -140.680884 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -446.169816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.169816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.473562 (E_RNA) where: Base-Base interactions energy: -319.872 where: short stacking energy: -126.745 Base-Backbone interact. energy: 0.029 local terms energy: -132.630674 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -464.240178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.240178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.243550 (E_RNA) where: Base-Base interactions energy: -342.883 where: short stacking energy: -121.258 Base-Backbone interact. energy: -0.712 local terms energy: -127.648678 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -428.882206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.882206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.660128 (E_RNA) where: Base-Base interactions energy: -312.452 where: short stacking energy: -115.800 Base-Backbone interact. energy: -1.128 local terms energy: -126.000280 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 9.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -454.480349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.480349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.214332 (E_RNA) where: Base-Base interactions energy: -333.233 where: short stacking energy: -121.328 Base-Backbone interact. energy: -0.840 local terms energy: -125.140602 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 4.734 (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: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -393.720533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.720533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.445159 (E_RNA) where: Base-Base interactions energy: -287.755 where: short stacking energy: -97.730 Base-Backbone interact. energy: -0.239 local terms energy: -113.450646 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -461.389452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.389452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.323843 (E_RNA) where: Base-Base interactions energy: -336.050 where: short stacking energy: -123.157 Base-Backbone interact. energy: 0.482 local terms energy: -129.756459 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 3.934 (S_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: 16 Temperature: 0.900000 Total energy: -577.025233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.025233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.181964 (E_RNA) where: Base-Base interactions energy: -419.063 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.682 local terms energy: -157.436205 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -47.215 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: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -561.733754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.733754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.847960 (E_RNA) where: Base-Base interactions energy: -407.857 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.087 local terms energy: -153.904154 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -500.594949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.594949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.393377 (E_RNA) where: Base-Base interactions energy: -363.455 where: short stacking energy: -131.400 Base-Backbone interact. energy: -0.055 local terms energy: -140.882950 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 3.798 (S_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: 16 Temperature: 1.050000 Total energy: -486.438934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.438934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.956230 (E_RNA) where: Base-Base interactions energy: -351.399 where: short stacking energy: -121.269 Base-Backbone interact. energy: 0.988 local terms energy: -138.544707 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -467.230844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.230844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.955565 (E_RNA) where: Base-Base interactions energy: -343.933 where: short stacking energy: -125.340 Base-Backbone interact. energy: -0.239 local terms energy: -127.783979 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -441.872619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.872619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.923118 (E_RNA) where: Base-Base interactions energy: -325.606 where: short stacking energy: -118.571 Base-Backbone interact. energy: 0.330 local terms energy: -124.646709 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 8.050 (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: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -448.644969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.644969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.890942 (E_RNA) where: Base-Base interactions energy: -330.972 where: short stacking energy: -122.833 Base-Backbone interact. energy: 1.062 local terms energy: -128.980229 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 10.246 (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: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -458.326891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.326891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.271748 (E_RNA) where: Base-Base interactions energy: -344.149 where: short stacking energy: -130.045 Base-Backbone interact. energy: -1.752 local terms energy: -118.370074 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -478.678054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.678054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.969082 (E_RNA) where: Base-Base interactions energy: -363.798 where: short stacking energy: -132.172 Base-Backbone interact. energy: -0.501 local terms energy: -121.670424 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 7.291 (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: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -381.175373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.175373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.599888 (E_RNA) where: Base-Base interactions energy: -285.792 where: short stacking energy: -92.669 Base-Backbone interact. energy: -0.121 local terms energy: -104.686681 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 9.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -587.737866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.737866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.012733 (E_RNA) where: Base-Base interactions energy: -425.484 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.001 local terms energy: -162.528634 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -569.734301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.734301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.100176 (E_RNA) where: Base-Base interactions energy: -414.572 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.229 local terms energy: -155.299220 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -47.746 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: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -505.902071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.902071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.887478 (E_RNA) where: Base-Base interactions energy: -364.949 where: short stacking energy: -126.671 Base-Backbone interact. energy: 0.384 local terms energy: -145.323204 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 3.985 (S_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: 17 Temperature: 1.050000 Total energy: -495.132667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.132667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.597960 (E_RNA) where: Base-Base interactions energy: -364.737 where: short stacking energy: -135.786 Base-Backbone interact. energy: -0.093 local terms energy: -136.767903 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -491.540016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.540016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.623482 (E_RNA) where: Base-Base interactions energy: -372.621 where: short stacking energy: -126.252 Base-Backbone interact. energy: -0.256 local terms energy: -120.745952 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -453.695267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.695267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.638572 (E_RNA) where: Base-Base interactions energy: -326.309 where: short stacking energy: -125.842 Base-Backbone interact. energy: -2.071 local terms energy: -130.258071 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -428.783212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.783212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.870034 (E_RNA) where: Base-Base interactions energy: -317.756 where: short stacking energy: -102.970 Base-Backbone interact. energy: 1.626 local terms energy: -118.740055 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -479.756138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.756138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.943350 (E_RNA) where: Base-Base interactions energy: -342.270 where: short stacking energy: -132.381 Base-Backbone interact. energy: -0.311 local terms energy: -141.361873 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 4.187 (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: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -432.635965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.635965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.524080 (E_RNA) where: Base-Base interactions energy: -325.590 where: short stacking energy: -122.397 Base-Backbone interact. energy: -0.372 local terms energy: -110.562050 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -390.116784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.116784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.962793 (E_RNA) where: Base-Base interactions energy: -297.333 where: short stacking energy: -106.868 Base-Backbone interact. energy: 1.251 local terms energy: -101.880588 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -592.791191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.791191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.360433 (E_RNA) where: Base-Base interactions energy: -424.429 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.020 local terms energy: -168.910862 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.801 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: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -575.054243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.054243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.474928 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.001 local terms energy: -151.390303 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -512.281292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.281292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.858589 (E_RNA) where: Base-Base interactions energy: -380.694 where: short stacking energy: -145.348 Base-Backbone interact. energy: -0.156 local terms energy: -138.008470 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 6.577 (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: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -492.167553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.167553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.620873 (E_RNA) where: Base-Base interactions energy: -364.868 where: short stacking energy: -129.394 Base-Backbone interact. energy: 0.196 local terms energy: -129.949153 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -38.005 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: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -465.523987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.523987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.716695 (E_RNA) where: Base-Base interactions energy: -334.158 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.523 local terms energy: -139.035582 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 8.193 (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: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -476.036618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.036618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.459093 (E_RNA) where: Base-Base interactions energy: -340.537 where: short stacking energy: -113.571 Base-Backbone interact. energy: -0.065 local terms energy: -136.857680 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -37.107 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: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -482.631870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.631870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.359604 (E_RNA) where: Base-Base interactions energy: -344.651 where: short stacking energy: -126.856 Base-Backbone interact. energy: -0.411 local terms energy: -141.297039 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -409.247760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.247760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.363831 (E_RNA) where: Base-Base interactions energy: -298.420 where: short stacking energy: -120.301 Base-Backbone interact. energy: 1.776 local terms energy: -121.719658 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 9.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -398.816020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.816020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.629842 (E_RNA) where: Base-Base interactions energy: -292.797 where: short stacking energy: -110.435 Base-Backbone interact. energy: 0.465 local terms energy: -112.297715 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -432.339004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.339004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.526737 (E_RNA) where: Base-Base interactions energy: -318.729 where: short stacking energy: -122.934 Base-Backbone interact. energy: -0.203 local terms energy: -125.594611 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 12.188 (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: 19 Temperature: 0.900000 Total energy: -585.050362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.050362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.197378 (E_RNA) where: Base-Base interactions energy: -424.957 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.006 local terms energy: -160.234636 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.286 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: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -567.854810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.854810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.153006 (E_RNA) where: Base-Base interactions energy: -416.004 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.003 local terms energy: -152.145927 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -517.910868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.910868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.385767 (E_RNA) where: Base-Base interactions energy: -387.180 where: short stacking energy: -144.198 Base-Backbone interact. energy: 2.323 local terms energy: -134.528477 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 1.475 (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: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -490.240174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.240174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.838561 (E_RNA) where: Base-Base interactions energy: -349.049 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.412 local terms energy: -147.377243 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 6.598 (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: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -474.168033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.168033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.546235 (E_RNA) where: Base-Base interactions energy: -344.445 where: short stacking energy: -129.742 Base-Backbone interact. energy: -0.009 local terms energy: -132.091700 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -497.519855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.519855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.661145 (E_RNA) where: Base-Base interactions energy: -367.439 where: short stacking energy: -130.731 Base-Backbone interact. energy: 0.114 local terms energy: -132.335981 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -465.544524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.544524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.912730 (E_RNA) where: Base-Base interactions energy: -346.812 where: short stacking energy: -132.081 Base-Backbone interact. energy: -0.319 local terms energy: -122.782248 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -428.955334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.955334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.343777 (E_RNA) where: Base-Base interactions energy: -319.701 where: short stacking energy: -114.396 Base-Backbone interact. energy: -0.083 local terms energy: -115.560047 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -381.140928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.140928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.000640 (E_RNA) where: Base-Base interactions energy: -280.793 where: short stacking energy: -97.695 Base-Backbone interact. energy: 1.421 local terms energy: -108.628697 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -456.352096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.352096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.750089 (E_RNA) where: Base-Base interactions energy: -334.876 where: short stacking energy: -125.014 Base-Backbone interact. energy: -1.008 local terms energy: -123.865119 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -602.644845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.644845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.704110 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -171.687 Base-Backbone interact. energy: -0.002 local terms energy: -169.197581 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.059 (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: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -576.229169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.733937 (E_RNA) where: Base-Base interactions energy: -421.264 where: short stacking energy: -168.343 Base-Backbone interact. energy: 0.541 local terms energy: -156.011352 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -46.998 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: 20 Temperature: 1.000000 Total energy: -520.982446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.982446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.752602 (E_RNA) where: Base-Base interactions energy: -389.378 where: short stacking energy: -139.269 Base-Backbone interact. energy: 0.651 local terms energy: -135.025291 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -36.355 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: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -464.712872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.712872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.945870 (E_RNA) where: Base-Base interactions energy: -334.722 where: short stacking energy: -127.782 Base-Backbone interact. energy: -1.064 local terms energy: -137.160181 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -515.461745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.461745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.623721 (E_RNA) where: Base-Base interactions energy: -381.943 where: short stacking energy: -141.993 Base-Backbone interact. energy: 1.404 local terms energy: -141.084994 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 6.162 (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: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -466.981772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.981772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.380615 (E_RNA) where: Base-Base interactions energy: -342.496 where: short stacking energy: -137.626 Base-Backbone interact. energy: -0.278 local terms energy: -127.606681 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 3.399 (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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -455.264347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.264347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.390879 (E_RNA) where: Base-Base interactions energy: -332.162 where: short stacking energy: -126.244 Base-Backbone interact. energy: -1.292 local terms energy: -126.936916 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 5.127 (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: 20 Temperature: 1.250000 Total energy: -458.275436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.275436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.457512 (E_RNA) where: Base-Base interactions energy: -335.968 where: short stacking energy: -112.405 Base-Backbone interact. energy: 1.416 local terms energy: -127.905725 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -521.126772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.126772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.186719 (E_RNA) where: Base-Base interactions energy: -394.011 where: short stacking energy: -145.443 Base-Backbone interact. energy: 0.102 local terms energy: -128.278066 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -41.638 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: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -379.510334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.510334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.807267 (E_RNA) where: Base-Base interactions energy: -289.565 where: short stacking energy: -89.972 Base-Backbone interact. energy: 2.132 local terms energy: -100.374592 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 8.297 (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: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -587.319038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.319038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.682843 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.000 local terms energy: -167.170462 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -49.658 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: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -569.892093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.892093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.130452 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.294 local terms energy: -154.134918 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -46.921 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: 21 Temperature: 1.000000 Total energy: -518.376794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.376794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.307910 (E_RNA) where: Base-Base interactions energy: -376.323 where: short stacking energy: -138.294 Base-Backbone interact. energy: -0.022 local terms energy: -143.962768 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -508.279017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.279017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.508356 (E_RNA) where: Base-Base interactions energy: -370.708 where: short stacking energy: -127.430 Base-Backbone interact. energy: -0.541 local terms energy: -141.259795 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -466.069031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.069031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.188900 (E_RNA) where: Base-Base interactions energy: -341.252 where: short stacking energy: -120.017 Base-Backbone interact. energy: -1.842 local terms energy: -125.095224 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -35.272 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: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -456.619851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.619851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.570086 (E_RNA) where: Base-Base interactions energy: -335.069 where: short stacking energy: -122.950 Base-Backbone interact. energy: -0.053 local terms energy: -127.448482 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -455.537070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.537070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.261580 (E_RNA) where: Base-Base interactions energy: -331.396 where: short stacking energy: -121.576 Base-Backbone interact. energy: -0.067 local terms energy: -128.798739 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -522.866010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.866010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.677324 (E_RNA) where: Base-Base interactions energy: -379.763 where: short stacking energy: -141.135 Base-Backbone interact. energy: -0.204 local terms energy: -143.710830 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -44.675 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: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -433.310589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.310589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.550515 (E_RNA) where: Base-Base interactions energy: -329.580 where: short stacking energy: -124.098 Base-Backbone interact. energy: -0.297 local terms energy: -113.673246 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 10.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -397.719487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.719487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.466777 (E_RNA) where: Base-Base interactions energy: -296.400 where: short stacking energy: -96.428 Base-Backbone interact. energy: 2.750 local terms energy: -109.816481 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 5.747 (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: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -571.609828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.609828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.168280 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -158.469 Base-Backbone interact. energy: 0.808 local terms energy: -161.286355 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -45.762 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: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -586.212060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.212060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.446706 (E_RNA) where: Base-Base interactions energy: -428.100 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.128 local terms energy: -158.218400 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -51.528 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: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -521.672549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.672549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.271402 (E_RNA) where: Base-Base interactions energy: -384.894 where: short stacking energy: -138.591 Base-Backbone interact. energy: -0.705 local terms energy: -140.671630 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 4.599 (S_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: 22 Temperature: 1.050000 Total energy: -508.068809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.068809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.210952 (E_RNA) where: Base-Base interactions energy: -379.449 where: short stacking energy: -142.231 Base-Backbone interact. energy: -0.028 local terms energy: -130.734270 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -36.138 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: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -472.653026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.653026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.796348 (E_RNA) where: Base-Base interactions energy: -339.717 where: short stacking energy: -136.319 Base-Backbone interact. energy: -1.723 local terms energy: -139.356321 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 8.143 (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: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -461.874874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.874874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.157469 (E_RNA) where: Base-Base interactions energy: -343.281 where: short stacking energy: -132.533 Base-Backbone interact. energy: 0.853 local terms energy: -127.728737 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 8.283 (S_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: 22 Temperature: 1.200000 Total energy: -527.403354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.403354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.817628 (E_RNA) where: Base-Base interactions energy: -393.877 where: short stacking energy: -148.874 Base-Backbone interact. energy: -0.381 local terms energy: -133.559587 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -41.088 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: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -454.888237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.888237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.325348 (E_RNA) where: Base-Base interactions energy: -328.715 where: short stacking energy: -112.517 Base-Backbone interact. energy: -0.022 local terms energy: -128.588270 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -443.652614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.652614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.165783 (E_RNA) where: Base-Base interactions energy: -326.172 where: short stacking energy: -123.271 Base-Backbone interact. energy: 0.582 local terms energy: -124.576176 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -368.595955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.595955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.574796 (E_RNA) where: Base-Base interactions energy: -270.411 where: short stacking energy: -93.409 Base-Backbone interact. energy: -1.299 local terms energy: -100.865392 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -23.608 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -581.719462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.719462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.901879 (E_RNA) where: Base-Base interactions energy: -424.153 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.007 local terms energy: -157.741942 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -47.684 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: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -585.111474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.111474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166823 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.003 local terms energy: -152.637124 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -513.882652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.882652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.157118 (E_RNA) where: Base-Base interactions energy: -377.524 where: short stacking energy: -143.732 Base-Backbone interact. energy: 0.114 local terms energy: -145.747351 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 9.274 (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: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -512.224805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.224805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.627437 (E_RNA) where: Base-Base interactions energy: -370.616 where: short stacking energy: -138.368 Base-Backbone interact. energy: -0.024 local terms energy: -142.987018 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -35.502 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: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -477.964386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.964386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.619876 (E_RNA) where: Base-Base interactions energy: -352.143 where: short stacking energy: -120.011 Base-Backbone interact. energy: -0.885 local terms energy: -129.591687 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 4.655 (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: 23 Temperature: 1.150000 Total energy: -537.909468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.909468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.059545 (E_RNA) where: Base-Base interactions energy: -405.577 where: short stacking energy: -148.286 Base-Backbone interact. energy: -0.364 local terms energy: -132.118352 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -41.885 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: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -445.280689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.280689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.668800 (E_RNA) where: Base-Base interactions energy: -320.414 where: short stacking energy: -110.780 Base-Backbone interact. energy: -0.767 local terms energy: -131.488245 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -465.797620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.797620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.387419 (E_RNA) where: Base-Base interactions energy: -339.034 where: short stacking energy: -128.162 Base-Backbone interact. energy: 0.220 local terms energy: -132.573706 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 5.590 (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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -439.841139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.841139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.518824 (E_RNA) where: Base-Base interactions energy: -322.379 where: short stacking energy: -112.604 Base-Backbone interact. energy: 0.254 local terms energy: -121.394414 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -374.310508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.310508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.044794 (E_RNA) where: Base-Base interactions energy: -275.492 where: short stacking energy: -98.067 Base-Backbone interact. energy: -1.114 local terms energy: -108.438267 where: bonds (distance) C4'-P energy: -10.747 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 10.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -586.139837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.139837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.263910 (E_RNA) where: Base-Base interactions energy: -427.849 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.001 local terms energy: -160.400645 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -578.373165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.373165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.566413 (E_RNA) where: Base-Base interactions energy: -421.477 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.002 local terms energy: -157.087711 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -47.156 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: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -519.105244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.105244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.900083 (E_RNA) where: Base-Base interactions energy: -380.360 where: short stacking energy: -140.854 Base-Backbone interact. energy: 2.396 local terms energy: -142.936781 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -503.441869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.441869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.733520 (E_RNA) where: Base-Base interactions energy: -369.562 where: short stacking energy: -138.136 Base-Backbone interact. energy: -1.124 local terms energy: -139.047593 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -534.208719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.208719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.905739 (E_RNA) where: Base-Base interactions energy: -393.455 where: short stacking energy: -144.751 Base-Backbone interact. energy: -0.216 local terms energy: -141.649885 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -466.867416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.867416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.310564 (E_RNA) where: Base-Base interactions energy: -357.132 where: short stacking energy: -130.664 Base-Backbone interact. energy: -1.827 local terms energy: -111.351924 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -466.531516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.531516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.975555 (E_RNA) where: Base-Base interactions energy: -342.086 where: short stacking energy: -127.793 Base-Backbone interact. energy: -0.228 local terms energy: -132.661438 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 8.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -428.863579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.863579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.009852 (E_RNA) where: Base-Base interactions energy: -306.290 where: short stacking energy: -107.295 Base-Backbone interact. energy: -0.089 local terms energy: -124.631433 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -443.748363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.748363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.606391 (E_RNA) where: Base-Base interactions energy: -332.598 where: short stacking energy: -113.166 Base-Backbone interact. energy: 0.124 local terms energy: -114.132330 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 2.858 (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: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -367.571109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.571109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.525736 (E_RNA) where: Base-Base interactions energy: -280.490 where: short stacking energy: -97.125 Base-Backbone interact. energy: -0.497 local terms energy: -97.538287 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 10.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -586.241740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.241740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377550 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.001 local terms energy: -162.006819 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -574.768652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.768652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.823402 (E_RNA) where: Base-Base interactions energy: -427.297 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.025 local terms energy: -147.501685 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -504.828828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.828828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.634996 (E_RNA) where: Base-Base interactions energy: -359.131 where: short stacking energy: -132.054 Base-Backbone interact. energy: -0.010 local terms energy: -148.493250 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -39.364 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: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -546.770465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.770465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.289320 (E_RNA) where: Base-Base interactions energy: -399.835 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.545 local terms energy: -147.995299 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -490.758549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.758549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.591378 (E_RNA) where: Base-Base interactions energy: -365.455 where: short stacking energy: -141.067 Base-Backbone interact. energy: -0.083 local terms energy: -135.054255 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 9.833 (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: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -481.685204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.685204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.920670 (E_RNA) where: Base-Base interactions energy: -350.348 where: short stacking energy: -124.813 Base-Backbone interact. energy: -0.129 local terms energy: -134.443568 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 3.235 (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: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -455.112556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.112556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.813581 (E_RNA) where: Base-Base interactions energy: -337.738 where: short stacking energy: -118.966 Base-Backbone interact. energy: -2.382 local terms energy: -117.693936 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -448.749436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.749436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.232475 (E_RNA) where: Base-Base interactions energy: -330.062 where: short stacking energy: -119.099 Base-Backbone interact. energy: -0.338 local terms energy: -123.831723 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -429.102766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.102766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.935007 (E_RNA) where: Base-Base interactions energy: -318.038 where: short stacking energy: -113.998 Base-Backbone interact. energy: -0.021 local terms energy: -116.876142 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 5.832 (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: 25 Temperature: 1.350000 Total energy: -375.472444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.472444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.624136 (E_RNA) where: Base-Base interactions energy: -281.072 where: short stacking energy: -103.488 Base-Backbone interact. energy: 1.720 local terms energy: -109.272563 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 13.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -582.280956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.280956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.445749 (E_RNA) where: Base-Base interactions energy: -421.329 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.244 local terms energy: -160.873071 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -583.845611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.845611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.367061 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.019 local terms energy: -158.343212 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -50.420 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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -549.425233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.425233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.953266 (E_RNA) where: Base-Base interactions energy: -404.076 where: short stacking energy: -154.490 Base-Backbone interact. energy: -0.286 local terms energy: -145.914282 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -522.618185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.618185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.470629 (E_RNA) where: Base-Base interactions energy: -377.914 where: short stacking energy: -133.902 Base-Backbone interact. energy: -1.073 local terms energy: -146.483801 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -508.894564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.894564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.167089 (E_RNA) where: Base-Base interactions energy: -378.278 where: short stacking energy: -136.889 Base-Backbone interact. energy: 1.053 local terms energy: -136.941678 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -473.960037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.960037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.454509 (E_RNA) where: Base-Base interactions energy: -354.901 where: short stacking energy: -129.324 Base-Backbone interact. energy: -0.638 local terms energy: -124.916212 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -443.186720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.186720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.744595 (E_RNA) where: Base-Base interactions energy: -323.457 where: short stacking energy: -115.601 Base-Backbone interact. energy: 0.754 local terms energy: -124.042013 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -437.962258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.962258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.334017 (E_RNA) where: Base-Base interactions energy: -318.674 where: short stacking energy: -113.208 Base-Backbone interact. energy: -1.143 local terms energy: -127.516880 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 9.372 (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: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -382.341568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.341568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.776799 (E_RNA) where: Base-Base interactions energy: -271.173 where: short stacking energy: -99.398 Base-Backbone interact. energy: -0.483 local terms energy: -118.121392 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 7.435 (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: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -425.504054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.504054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.153462 (E_RNA) where: Base-Base interactions energy: -332.119 where: short stacking energy: -115.686 Base-Backbone interact. energy: -0.059 local terms energy: -99.974695 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -572.737036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.737036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.233105 (E_RNA) where: Base-Base interactions energy: -417.376 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.534 local terms energy: -155.323119 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -47.197 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: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -581.349419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.349419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.761866 (E_RNA) where: Base-Base interactions energy: -424.170 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.001 local terms energy: -157.591255 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -49.199 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: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -563.020038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.020038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.181974 (E_RNA) where: Base-Base interactions energy: -411.520 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.240 local terms energy: -151.496441 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -499.148399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.148399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.341203 (E_RNA) where: Base-Base interactions energy: -355.542 where: short stacking energy: -129.828 Base-Backbone interact. energy: -0.489 local terms energy: -149.310366 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 6.193 (S_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: -505.132679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.132679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.786942 (E_RNA) where: Base-Base interactions energy: -372.506 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.162 local terms energy: -134.119052 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -40.268 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: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -482.375170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.375170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.638170 (E_RNA) where: Base-Base interactions energy: -351.082 where: short stacking energy: -133.162 Base-Backbone interact. energy: -0.109 local terms energy: -133.447436 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -449.309911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.309911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.730112 (E_RNA) where: Base-Base interactions energy: -328.001 where: short stacking energy: -122.507 Base-Backbone interact. energy: -0.009 local terms energy: -128.720404 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 7.420 (S_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: 27 Temperature: 1.250000 Total energy: -460.868734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.868734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.926858 (E_RNA) where: Base-Base interactions energy: -340.628 where: short stacking energy: -134.047 Base-Backbone interact. energy: -1.050 local terms energy: -125.248711 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -390.401188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.401188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.642203 (E_RNA) where: Base-Base interactions energy: -290.275 where: short stacking energy: -105.538 Base-Backbone interact. energy: 3.230 local terms energy: -112.597505 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 9.241 (S_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: 27 Temperature: 1.350000 Total energy: -416.436615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.436615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.248304 (E_RNA) where: Base-Base interactions energy: -308.905 where: short stacking energy: -109.644 Base-Backbone interact. energy: -0.144 local terms energy: -114.198696 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -577.511843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.511843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.716498 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.005 local terms energy: -155.287693 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -47.293 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: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -585.218342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.218342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.532999 (E_RNA) where: Base-Base interactions energy: -422.888 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.001 local terms energy: -162.644040 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -567.645078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.645078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.151817 (E_RNA) where: Base-Base interactions energy: -405.956 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.280 local terms energy: -162.783013 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -501.537401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.537401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.775735 (E_RNA) where: Base-Base interactions energy: -372.125 where: short stacking energy: -146.230 Base-Backbone interact. energy: 1.977 local terms energy: -136.627969 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -513.603427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.603427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.494019 (E_RNA) where: Base-Base interactions energy: -374.965 where: short stacking energy: -137.677 Base-Backbone interact. energy: 1.137 local terms energy: -140.665945 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -38.163 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: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -480.578518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.578518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.500031 (E_RNA) where: Base-Base interactions energy: -354.180 where: short stacking energy: -135.185 Base-Backbone interact. energy: 2.681 local terms energy: -134.001164 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 4.922 (S_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: -464.500958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.500958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.935604 (E_RNA) where: Base-Base interactions energy: -340.091 where: short stacking energy: -126.502 Base-Backbone interact. energy: -0.183 local terms energy: -127.662014 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -454.050292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.050292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.803287 (E_RNA) where: Base-Base interactions energy: -337.835 where: short stacking energy: -121.558 Base-Backbone interact. energy: -0.019 local terms energy: -118.949314 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -434.180447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.180447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.225648 (E_RNA) where: Base-Base interactions energy: -314.638 where: short stacking energy: -120.609 Base-Backbone interact. energy: -1.339 local terms energy: -124.248794 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -390.376019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.376019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.819082 (E_RNA) where: Base-Base interactions energy: -280.368 where: short stacking energy: -92.807 Base-Backbone interact. energy: 2.046 local terms energy: -117.496993 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -583.286753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.286753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.690408 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.069 local terms energy: -159.197474 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -583.742494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.742494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.888743 (E_RNA) where: Base-Base interactions energy: -419.879 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.002 local terms energy: -164.008202 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -50.742 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: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -562.994871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.994871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.296247 (E_RNA) where: Base-Base interactions energy: -416.789 where: short stacking energy: -158.752 Base-Backbone interact. energy: 0.245 local terms energy: -147.027487 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -509.647567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.647567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.343489 (E_RNA) where: Base-Base interactions energy: -376.613 where: short stacking energy: -147.677 Base-Backbone interact. energy: 1.902 local terms energy: -137.632870 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 2.696 (S_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: 29 Temperature: 1.100000 Total energy: -494.581691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.581691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.297071 (E_RNA) where: Base-Base interactions energy: -357.180 where: short stacking energy: -129.396 Base-Backbone interact. energy: 2.079 local terms energy: -145.196418 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 5.715 (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: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -491.934238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.934238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.103891 (E_RNA) where: Base-Base interactions energy: -359.574 where: short stacking energy: -134.311 Base-Backbone interact. energy: -1.642 local terms energy: -133.887879 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -458.470696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.470696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.161370 (E_RNA) where: Base-Base interactions energy: -345.013 where: short stacking energy: -126.753 Base-Backbone interact. energy: 2.205 local terms energy: -120.353961 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -447.070409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.070409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.116387 (E_RNA) where: Base-Base interactions energy: -327.913 where: short stacking energy: -115.392 Base-Backbone interact. energy: -0.337 local terms energy: -126.865708 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 8.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -436.566752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.566752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.404724 (E_RNA) where: Base-Base interactions energy: -327.150 where: short stacking energy: -114.162 Base-Backbone interact. energy: 0.768 local terms energy: -113.023413 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -8.840 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -369.484881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.484881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.402841 (E_RNA) where: Base-Base interactions energy: -275.383 where: short stacking energy: -117.237 Base-Backbone interact. energy: 2.153 local terms energy: -107.173077 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 10.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -589.549165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.549165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.920053 (E_RNA) where: Base-Base interactions energy: -422.641 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.005 local terms energy: -167.512912 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -578.063399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.063399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.410827 (E_RNA) where: Base-Base interactions energy: -420.644 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.015 local terms energy: -157.752303 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -52.436 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: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -561.215706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.215706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.519069 (E_RNA) where: Base-Base interactions energy: -403.220 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.180 local terms energy: -158.148150 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -503.492055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.492055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.091690 (E_RNA) where: Base-Base interactions energy: -367.495 where: short stacking energy: -140.085 Base-Backbone interact. energy: -1.185 local terms energy: -138.411408 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -496.661736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.661736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.032723 (E_RNA) where: Base-Base interactions energy: -367.797 where: short stacking energy: -142.655 Base-Backbone interact. energy: -0.472 local terms energy: -134.763904 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -482.898374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.898374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.488469 (E_RNA) where: Base-Base interactions energy: -355.512 where: short stacking energy: -132.798 Base-Backbone interact. energy: -0.794 local terms energy: -130.183016 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 3.590 (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: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -464.566162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.566162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.810506 (E_RNA) where: Base-Base interactions energy: -359.108 where: short stacking energy: -136.528 Base-Backbone interact. energy: 7.798 local terms energy: -117.500489 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -453.347827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.347827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.894734 (E_RNA) where: Base-Base interactions energy: -348.950 where: short stacking energy: -122.850 Base-Backbone interact. energy: 2.856 local terms energy: -108.800518 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -28.427 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: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -417.207262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.207262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.737463 (E_RNA) where: Base-Base interactions energy: -307.919 where: short stacking energy: -110.344 Base-Backbone interact. energy: -0.736 local terms energy: -115.082510 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 6.530 (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: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -411.190180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.190180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.328842 (E_RNA) where: Base-Base interactions energy: -312.612 where: short stacking energy: -114.882 Base-Backbone interact. energy: 4.683 local terms energy: -106.399742 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 3.139 (S_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: -587.513428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.513428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.676586 (E_RNA) where: Base-Base interactions energy: -425.542 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.003 local terms energy: -162.131873 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -567.792923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.792923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.178678 (E_RNA) where: Base-Base interactions energy: -406.536 where: short stacking energy: -152.289 Base-Backbone interact. energy: -0.020 local terms energy: -162.281215 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -578.097099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.097099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.535279 (E_RNA) where: Base-Base interactions energy: -423.547 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.001 local terms energy: -154.987486 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -47.988 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: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -516.607818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.607818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.229721 (E_RNA) where: Base-Base interactions energy: -390.199 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.003 local terms energy: -127.027668 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -39.500 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: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -500.830517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.830517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.322713 (E_RNA) where: Base-Base interactions energy: -366.716 where: short stacking energy: -133.260 Base-Backbone interact. energy: -0.219 local terms energy: -140.386929 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -473.141904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.141904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.875836 (E_RNA) where: Base-Base interactions energy: -351.040 where: short stacking energy: -136.413 Base-Backbone interact. energy: 2.661 local terms energy: -128.497089 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -480.489906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.489906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.748038 (E_RNA) where: Base-Base interactions energy: -357.761 where: short stacking energy: -137.599 Base-Backbone interact. energy: -0.705 local terms energy: -127.464627 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -382.071289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.071289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.587515 (E_RNA) where: Base-Base interactions energy: -269.761 where: short stacking energy: -96.057 Base-Backbone interact. energy: 1.815 local terms energy: -121.641825 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -30.212 Dist. restrs. and SS energy: 7.516 (S_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: 31 Temperature: 1.300000 Total energy: -441.090701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.090701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.076042 (E_RNA) where: Base-Base interactions energy: -324.237 where: short stacking energy: -123.188 Base-Backbone interact. energy: -0.139 local terms energy: -122.700181 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -393.481866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.481866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.558225 (E_RNA) where: Base-Base interactions energy: -301.756 where: short stacking energy: -109.302 Base-Backbone interact. energy: -0.081 local terms energy: -97.721573 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -24.762 Dist. restrs. and SS energy: 6.076 (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: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -593.318802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.318802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.446628 (E_RNA) where: Base-Base interactions energy: -431.080 where: short stacking energy: -168.235 Base-Backbone interact. energy: -0.001 local terms energy: -162.366380 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.880 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: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -568.204289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.204289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.996887 (E_RNA) where: Base-Base interactions energy: -414.927 where: short stacking energy: -155.167 Base-Backbone interact. energy: -0.185 local terms energy: -153.939545 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -575.426392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.426392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.815746 (E_RNA) where: Base-Base interactions energy: -420.539 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.010 local terms energy: -155.266825 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -511.946403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.946403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.969096 (E_RNA) where: Base-Base interactions energy: -385.255 where: short stacking energy: -139.302 Base-Backbone interact. energy: 1.117 local terms energy: -129.831187 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -37.778 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -489.134743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.134743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.190224 (E_RNA) where: Base-Base interactions energy: -363.041 where: short stacking energy: -137.334 Base-Backbone interact. energy: -1.204 local terms energy: -127.944471 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -487.810880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.810880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.230686 (E_RNA) where: Base-Base interactions energy: -355.916 where: short stacking energy: -129.694 Base-Backbone interact. energy: 1.416 local terms energy: -136.731184 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -486.544637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.544637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.985115 (E_RNA) where: Base-Base interactions energy: -362.839 where: short stacking energy: -138.890 Base-Backbone interact. energy: -0.798 local terms energy: -128.873428 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -374.226660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.226660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.468323 (E_RNA) where: Base-Base interactions energy: -270.294 where: short stacking energy: -81.798 Base-Backbone interact. energy: -0.652 local terms energy: -110.521962 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 7.242 (S_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: 32 Temperature: 1.300000 Total energy: -449.555178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.555178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.032686 (E_RNA) where: Base-Base interactions energy: -333.903 where: short stacking energy: -122.505 Base-Backbone interact. energy: 0.044 local terms energy: -118.174437 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -405.408132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.408132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.481027 (E_RNA) where: Base-Base interactions energy: -307.564 where: short stacking energy: -113.773 Base-Backbone interact. energy: 1.596 local terms energy: -108.512502 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 9.073 (S_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: -591.804928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.804928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.035687 (E_RNA) where: Base-Base interactions energy: -431.418 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.002 local terms energy: -160.615616 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -51.204 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: 33 Temperature: 0.950000 Total energy: -583.199029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.199029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.430085 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.001 local terms energy: -158.467717 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -49.316 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: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -557.148873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.148873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.185730 (E_RNA) where: Base-Base interactions energy: -407.995 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.381 local terms energy: -148.809037 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -502.979237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.979237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.217630 (E_RNA) where: Base-Base interactions energy: -375.428 where: short stacking energy: -134.749 Base-Backbone interact. energy: 2.235 local terms energy: -131.023912 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -34.778 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: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -508.021969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.021969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.868112 (E_RNA) where: Base-Base interactions energy: -373.304 where: short stacking energy: -135.688 Base-Backbone interact. energy: -0.024 local terms energy: -135.540645 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -487.372358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.372358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.654714 (E_RNA) where: Base-Base interactions energy: -362.272 where: short stacking energy: -141.169 Base-Backbone interact. energy: -0.292 local terms energy: -129.706507 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -486.627037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.627037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.378114 (E_RNA) where: Base-Base interactions energy: -371.919 where: short stacking energy: -136.732 Base-Backbone interact. energy: 2.356 local terms energy: -119.814528 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -447.846886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.846886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.591329 (E_RNA) where: Base-Base interactions energy: -321.580 where: short stacking energy: -112.640 Base-Backbone interact. energy: -0.080 local terms energy: -129.931260 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -347.623239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.623239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.234261 (E_RNA) where: Base-Base interactions energy: -249.546 where: short stacking energy: -88.382 Base-Backbone interact. energy: -0.874 local terms energy: -109.814252 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 12.611 (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: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -413.495397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.495397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.079744 (E_RNA) where: Base-Base interactions energy: -305.946 where: short stacking energy: -113.599 Base-Backbone interact. energy: 3.915 local terms energy: -120.048691 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 8.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -586.989157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.989157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.219030 (E_RNA) where: Base-Base interactions energy: -420.260 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.004 local terms energy: -166.955465 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -52.528 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: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -588.097384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.097384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.464332 (E_RNA) where: Base-Base interactions energy: -425.121 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.608 local terms energy: -162.735581 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -554.186589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.186589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.530489 (E_RNA) where: Base-Base interactions energy: -409.894 where: short stacking energy: -152.216 Base-Backbone interact. energy: -0.590 local terms energy: -144.046055 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -44.580 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -520.327168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.327168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.276626 (E_RNA) where: Base-Base interactions energy: -376.436 where: short stacking energy: -140.848 Base-Backbone interact. energy: -0.326 local terms energy: -146.515017 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -518.934475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.934475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.715274 (E_RNA) where: Base-Base interactions energy: -382.029 where: short stacking energy: -138.726 Base-Backbone interact. energy: 1.210 local terms energy: -138.896255 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -38.576 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: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -489.242050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.242050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.345587 (E_RNA) where: Base-Base interactions energy: -362.500 where: short stacking energy: -126.130 Base-Backbone interact. energy: -0.459 local terms energy: -129.386852 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -483.886920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.886920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.891967 (E_RNA) where: Base-Base interactions energy: -358.367 where: short stacking energy: -127.186 Base-Backbone interact. energy: 0.731 local terms energy: -129.255361 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -460.445870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.445870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.492687 (E_RNA) where: Base-Base interactions energy: -341.749 where: short stacking energy: -126.820 Base-Backbone interact. energy: -0.425 local terms energy: -122.318999 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -35.596 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: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -410.994115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.994115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.642062 (E_RNA) where: Base-Base interactions energy: -298.144 where: short stacking energy: -110.132 Base-Backbone interact. energy: 0.124 local terms energy: -122.622029 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 9.648 (S_DIST_RNA) chem. 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: -380.468310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.468310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.978685 (E_RNA) where: Base-Base interactions energy: -276.105 where: short stacking energy: -91.723 Base-Backbone interact. energy: -0.808 local terms energy: -110.066383 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 6.510 (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: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -591.849639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.849639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.081480 (E_RNA) where: Base-Base interactions energy: -422.945 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.000 local terms energy: -169.135898 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -52.198 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: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -592.963725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.963725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.276185 (E_RNA) where: Base-Base interactions energy: -424.794 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.165 local terms energy: -168.317061 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -50.468 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -563.014855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.014855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.780116 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.315 local terms energy: -146.831608 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -46.928 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: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -524.178627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.178627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.483850 (E_RNA) where: Base-Base interactions energy: -386.503 where: short stacking energy: -147.734 Base-Backbone interact. energy: 0.530 local terms energy: -138.510376 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -505.905542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.905542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.200583 (E_RNA) where: Base-Base interactions energy: -366.327 where: short stacking energy: -136.626 Base-Backbone interact. energy: 0.944 local terms energy: -145.817588 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -495.383793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.383793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.019565 (E_RNA) where: Base-Base interactions energy: -359.497 where: short stacking energy: -129.640 Base-Backbone interact. energy: 0.195 local terms energy: -139.717219 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 3.636 (S_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: 35 Temperature: 1.200000 Total energy: -492.482003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.482003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.865266 (E_RNA) where: Base-Base interactions energy: -351.411 where: short stacking energy: -134.091 Base-Backbone interact. energy: 5.330 local terms energy: -148.784344 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 2.383 (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: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -466.851022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.851022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.820825 (E_RNA) where: Base-Base interactions energy: -348.485 where: short stacking energy: -126.711 Base-Backbone interact. energy: -0.102 local terms energy: -120.233762 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -413.878246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.878246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.637603 (E_RNA) where: Base-Base interactions energy: -305.480 where: short stacking energy: -104.258 Base-Backbone interact. energy: -0.471 local terms energy: -112.686508 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 4.759 (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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -354.964976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.964976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.034925 (E_RNA) where: Base-Base interactions energy: -264.265 where: short stacking energy: -88.719 Base-Backbone interact. energy: -0.268 local terms energy: -106.501260 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 16.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -594.896908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.896908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.141903 (E_RNA) where: Base-Base interactions energy: -427.478 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.000 local terms energy: -167.663553 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -580.722127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.722127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.946608 (E_RNA) where: Base-Base interactions energy: -433.052 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.002 local terms energy: -147.892447 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -47.824 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: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -569.614740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.614740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.031901 (E_RNA) where: Base-Base interactions energy: -417.273 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.358 local terms energy: -152.401180 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -511.647676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.647676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.045348 (E_RNA) where: Base-Base interactions energy: -379.470 where: short stacking energy: -139.200 Base-Backbone interact. energy: -0.104 local terms energy: -134.470701 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -504.659147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.659147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.801178 (E_RNA) where: Base-Base interactions energy: -365.469 where: short stacking energy: -137.968 Base-Backbone interact. energy: -0.149 local terms energy: -141.182853 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -486.337525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.337525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.385746 (E_RNA) where: Base-Base interactions energy: -368.353 where: short stacking energy: -129.559 Base-Backbone interact. energy: -0.045 local terms energy: -122.987615 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -39.070 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: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -452.963062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.963062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.372104 (E_RNA) where: Base-Base interactions energy: -339.675 where: short stacking energy: -115.246 Base-Backbone interact. energy: 0.534 local terms energy: -115.230673 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -30.521 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: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -488.001455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.001455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.570100 (E_RNA) where: Base-Base interactions energy: -368.919 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.551 local terms energy: -124.100671 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -410.034192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.034192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.163097 (E_RNA) where: Base-Base interactions energy: -316.049 where: short stacking energy: -108.545 Base-Backbone interact. energy: -0.947 local terms energy: -106.167302 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 13.129 (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: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -355.507006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.507006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.219910 (E_RNA) where: Base-Base interactions energy: -273.828 where: short stacking energy: -98.333 Base-Backbone interact. energy: 3.594 local terms energy: -96.985345 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 11.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -597.269408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.269408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.662863 (E_RNA) where: Base-Base interactions energy: -425.318 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.000 local terms energy: -172.344635 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -49.800 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: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -576.578422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.578422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.980872 (E_RNA) where: Base-Base interactions energy: -425.132 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.002 local terms energy: -151.847043 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -564.064203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.064203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.585822 (E_RNA) where: Base-Base interactions energy: -411.081 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.377 local terms energy: -153.127976 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -43.966 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: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -522.707099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.707099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.246284 (E_RNA) where: Base-Base interactions energy: -384.180 where: short stacking energy: -140.552 Base-Backbone interact. energy: -0.937 local terms energy: -138.129022 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -36.888 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: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -505.802464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.802464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.951257 (E_RNA) where: Base-Base interactions energy: -366.501 where: short stacking energy: -141.249 Base-Backbone interact. energy: -1.614 local terms energy: -140.835897 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -467.573350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.573350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.522852 (E_RNA) where: Base-Base interactions energy: -346.087 where: short stacking energy: -123.361 Base-Backbone interact. energy: -0.248 local terms energy: -122.187978 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -31.304 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: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -483.538978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.538978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.719184 (E_RNA) where: Base-Base interactions energy: -355.957 where: short stacking energy: -131.445 Base-Backbone interact. energy: 0.246 local terms energy: -131.007874 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -501.042646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.042646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.723697 (E_RNA) where: Base-Base interactions energy: -388.897 where: short stacking energy: -145.956 Base-Backbone interact. energy: -0.797 local terms energy: -112.030091 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -43.965 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: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -415.043936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.043936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.195037 (E_RNA) where: Base-Base interactions energy: -308.789 where: short stacking energy: -110.799 Base-Backbone interact. energy: -0.990 local terms energy: -111.416317 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -27.763 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: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -347.937749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.937749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.509863 (E_RNA) where: Base-Base interactions energy: -257.400 where: short stacking energy: -93.947 Base-Backbone interact. energy: -0.574 local terms energy: -102.535712 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 12.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -587.458275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.458275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.897787 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.163 local terms energy: -160.354011 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -51.480 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: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -590.657387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.657387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.966044 (E_RNA) where: Base-Base interactions energy: -421.764 where: short stacking energy: -165.714 Base-Backbone interact. energy: -0.041 local terms energy: -169.160557 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -49.407 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: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -560.738302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.738302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.195222 (E_RNA) where: Base-Base interactions energy: -412.618 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.481 local terms energy: -148.095733 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -45.211 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: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -516.515241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.515241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.941381 (E_RNA) where: Base-Base interactions energy: -379.251 where: short stacking energy: -141.057 Base-Backbone interact. energy: -0.161 local terms energy: -137.529357 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -37.927 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: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -493.250157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.250157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.335268 (E_RNA) where: Base-Base interactions energy: -359.063 where: short stacking energy: -127.545 Base-Backbone interact. energy: 1.076 local terms energy: -136.348067 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -35.750 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: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -480.901480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.901480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.384775 (E_RNA) where: Base-Base interactions energy: -354.046 where: short stacking energy: -132.771 Base-Backbone interact. energy: -0.965 local terms energy: -128.373686 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 2.483 (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: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -520.206143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.206143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.686451 (E_RNA) where: Base-Base interactions energy: -388.922 where: short stacking energy: -142.698 Base-Backbone interact. energy: 0.082 local terms energy: -132.291711 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -492.026092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.026092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.661674 (E_RNA) where: Base-Base interactions energy: -363.421 where: short stacking energy: -125.331 Base-Backbone interact. energy: 0.870 local terms energy: -131.109764 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -419.471705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.471705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.834375 (E_RNA) where: Base-Base interactions energy: -307.483 where: short stacking energy: -104.500 Base-Backbone interact. energy: 3.145 local terms energy: -117.496637 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -27.493 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: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -361.435199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.435199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.909901 (E_RNA) where: Base-Base interactions energy: -259.835 where: short stacking energy: -88.969 Base-Backbone interact. energy: -0.015 local terms energy: -108.162410 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -592.285488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.285488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.529922 (E_RNA) where: Base-Base interactions energy: -425.349 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.305 local terms energy: -166.876371 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -48.386 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: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -563.839202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.839202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.265175 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.052 local terms energy: -153.210898 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -46.521 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: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -581.459635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.459635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.716657 (E_RNA) where: Base-Base interactions energy: -421.701 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.002 local terms energy: -160.014074 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -47.949 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: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -511.579715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.579715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.095896 (E_RNA) where: Base-Base interactions energy: -366.954 where: short stacking energy: -133.661 Base-Backbone interact. energy: 1.136 local terms energy: -146.277783 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -38.844 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: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -486.726696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.726696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.119242 (E_RNA) where: Base-Base interactions energy: -354.794 where: short stacking energy: -133.651 Base-Backbone interact. energy: 0.100 local terms energy: -137.424802 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -534.013535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.013535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.025388 (E_RNA) where: Base-Base interactions energy: -393.469 where: short stacking energy: -144.212 Base-Backbone interact. energy: -0.196 local terms energy: -142.508925 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -498.791614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.791614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.473507 (E_RNA) where: Base-Base interactions energy: -359.566 where: short stacking energy: -126.922 Base-Backbone interact. energy: 1.432 local terms energy: -143.693286 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -468.462604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.462604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.924702 (E_RNA) where: Base-Base interactions energy: -340.003 where: short stacking energy: -131.635 Base-Backbone interact. energy: -0.038 local terms energy: -134.883885 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 6.462 (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: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -408.850873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.850873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.361017 (E_RNA) where: Base-Base interactions energy: -291.846 where: short stacking energy: -103.472 Base-Backbone interact. energy: -0.274 local terms energy: -124.241194 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -368.612356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.612356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.359022 (E_RNA) where: Base-Base interactions energy: -268.691 where: short stacking energy: -93.238 Base-Backbone interact. energy: -0.323 local terms energy: -108.345304 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 8.747 (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: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -588.293856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.293856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.574832 (E_RNA) where: Base-Base interactions energy: -426.075 where: short stacking energy: -163.312 Base-Backbone interact. energy: -0.002 local terms energy: -162.497602 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -48.326 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: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -570.037277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.037277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.387212 (E_RNA) where: Base-Base interactions energy: -408.471 where: short stacking energy: -152.599 Base-Backbone interact. energy: -0.271 local terms energy: -161.644504 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -46.582 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: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -573.806003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.806003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.195987 (E_RNA) where: Base-Base interactions energy: -408.889 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.000 local terms energy: -165.306400 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -49.758 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: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -530.810835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.810835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.937470 (E_RNA) where: Base-Base interactions energy: -391.618 where: short stacking energy: -150.666 Base-Backbone interact. energy: 1.299 local terms energy: -141.619190 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -41.092 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: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -537.604344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.604344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.821342 (E_RNA) where: Base-Base interactions energy: -398.623 where: short stacking energy: -147.120 Base-Backbone interact. energy: 2.998 local terms energy: -143.062889 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -482.526968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.526968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.379554 (E_RNA) where: Base-Base interactions energy: -352.374 where: short stacking energy: -126.334 Base-Backbone interact. energy: -0.206 local terms energy: -130.799897 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -32.908 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: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -483.485029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.485029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.291654 (E_RNA) where: Base-Base interactions energy: -351.260 where: short stacking energy: -120.608 Base-Backbone interact. energy: 2.684 local terms energy: -136.715947 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -35.308 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: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -458.392072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.392072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.085063 (E_RNA) where: Base-Base interactions energy: -347.178 where: short stacking energy: -126.361 Base-Backbone interact. energy: 0.992 local terms energy: -117.899406 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -358.341758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.341758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.965235 (E_RNA) where: Base-Base interactions energy: -255.430 where: short stacking energy: -84.636 Base-Backbone interact. energy: -0.089 local terms energy: -113.446164 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 10.623 (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: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -393.626619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.626619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.794831 (E_RNA) where: Base-Base interactions energy: -298.091 where: short stacking energy: -106.744 Base-Backbone interact. energy: -0.787 local terms energy: -102.917265 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -585.822876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.822876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.133686 (E_RNA) where: Base-Base interactions energy: -427.477 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.126 local terms energy: -158.531446 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -50.442 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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -585.057156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.057156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.118880 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.012 local terms energy: -159.478506 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -557.790647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.790647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.440168 (E_RNA) where: Base-Base interactions energy: -406.893 where: short stacking energy: -152.960 Base-Backbone interact. energy: -0.175 local terms energy: -151.372483 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -46.610 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -533.456823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.456823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.784354 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -145.040 Base-Backbone interact. energy: -0.203 local terms energy: -144.845138 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -39.338 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: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -546.495469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.495469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.720760 (E_RNA) where: Base-Base interactions energy: -405.882 where: short stacking energy: -150.395 Base-Backbone interact. energy: 0.642 local terms energy: -141.480766 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -47.238 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: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -496.685079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.685079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.767136 (E_RNA) where: Base-Base interactions energy: -355.558 where: short stacking energy: -131.757 Base-Backbone interact. energy: -0.014 local terms energy: -143.195232 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -36.861 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: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -488.974384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.974384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.570046 (E_RNA) where: Base-Base interactions energy: -373.319 where: short stacking energy: -137.317 Base-Backbone interact. energy: 1.672 local terms energy: -118.923470 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 1.596 (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: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -476.923642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.923642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.970508 (E_RNA) where: Base-Base interactions energy: -352.935 where: short stacking energy: -126.490 Base-Backbone interact. energy: 0.372 local terms energy: -127.407417 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -40.133 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: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -368.016720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.016720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.508922 (E_RNA) where: Base-Base interactions energy: -275.779 where: short stacking energy: -88.698 Base-Backbone interact. energy: 0.596 local terms energy: -104.326021 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 11.492 (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: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -388.980391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.980391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.966994 (E_RNA) where: Base-Base interactions energy: -288.251 where: short stacking energy: -102.492 Base-Backbone interact. energy: -0.408 local terms energy: -106.307769 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -590.260544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.260544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.468598 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.294 local terms energy: -162.931512 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -50.122 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: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -583.965947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.965947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.259823 (E_RNA) where: Base-Base interactions energy: -418.336 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.002 local terms energy: -165.921653 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -52.037 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: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -536.934489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.934489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.859879 (E_RNA) where: Base-Base interactions energy: -393.524 where: short stacking energy: -150.065 Base-Backbone interact. energy: -0.510 local terms energy: -143.826623 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -42.093 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: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -555.920323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.920323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.324951 (E_RNA) where: Base-Base interactions energy: -401.840 where: short stacking energy: -151.556 Base-Backbone interact. energy: -0.450 local terms energy: -155.555373 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -545.800850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.800850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.382498 (E_RNA) where: Base-Base interactions energy: -396.105 where: short stacking energy: -146.517 Base-Backbone interact. energy: -0.452 local terms energy: -150.116558 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -493.139665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.139665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.040127 (E_RNA) where: Base-Base interactions energy: -356.866 where: short stacking energy: -129.270 Base-Backbone interact. energy: -0.363 local terms energy: -139.810944 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 3.900 (S_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: 42 Temperature: 1.200000 Total energy: -492.911970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.911970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.406120 (E_RNA) where: Base-Base interactions energy: -371.337 where: short stacking energy: -132.175 Base-Backbone interact. energy: 4.439 local terms energy: -128.508215 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -37.694 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: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -478.845299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.845299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.302920 (E_RNA) where: Base-Base interactions energy: -354.786 where: short stacking energy: -130.977 Base-Backbone interact. energy: 0.328 local terms energy: -124.845296 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -37.218 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: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -404.879500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.879500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.553655 (E_RNA) where: Base-Base interactions energy: -298.523 where: short stacking energy: -111.760 Base-Backbone interact. energy: 0.400 local terms energy: -112.430636 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 5.674 (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: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -360.968152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.968152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.642373 (E_RNA) where: Base-Base interactions energy: -269.282 where: short stacking energy: -90.402 Base-Backbone interact. energy: -0.517 local terms energy: -99.843606 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 8.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -586.961144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.961144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.221565 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.010 local terms energy: -165.508087 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -50.204 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: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -591.013032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.013032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.302550 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.001 local terms energy: -165.211959 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -51.425 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: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -536.339072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.339072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.641919 (E_RNA) where: Base-Base interactions energy: -389.447 where: short stacking energy: -143.422 Base-Backbone interact. energy: 0.004 local terms energy: -147.198828 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -37.717 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: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -559.789625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.789625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.053257 (E_RNA) where: Base-Base interactions energy: -414.793 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.264 local terms energy: -147.978750 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.982 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -538.358031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.358031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.679706 (E_RNA) where: Base-Base interactions energy: -401.443 where: short stacking energy: -146.094 Base-Backbone interact. energy: -0.631 local terms energy: -136.605792 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -44.526 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: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -486.955552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.955552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.502240 (E_RNA) where: Base-Base interactions energy: -371.508 where: short stacking energy: -134.113 Base-Backbone interact. energy: -0.900 local terms energy: -119.094240 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 4.547 (S_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: 43 Temperature: 1.200000 Total energy: -489.944107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.944107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.865291 (E_RNA) where: Base-Base interactions energy: -365.954 where: short stacking energy: -133.046 Base-Backbone interact. energy: 2.586 local terms energy: -127.497007 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -34.837 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: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -491.734833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.734833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.367354 (E_RNA) where: Base-Base interactions energy: -364.740 where: short stacking energy: -132.700 Base-Backbone interact. energy: 0.277 local terms energy: -127.904034 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -35.784 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: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -408.408883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.408883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.633884 (E_RNA) where: Base-Base interactions energy: -298.003 where: short stacking energy: -107.583 Base-Backbone interact. energy: 2.299 local terms energy: -121.929715 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 9.225 (S_DIST_RNA) chem. 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: -331.502234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.502234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.110004 (E_RNA) where: Base-Base interactions energy: -246.272 where: short stacking energy: -91.903 Base-Backbone interact. energy: 1.514 local terms energy: -101.352099 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 14.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -593.955688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.955688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.172644 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.002 local terms energy: -167.496612 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -50.851 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: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -584.288586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.288586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.960970 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.043 local terms energy: -166.822535 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -51.276 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: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -538.560546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.560546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.900331 (E_RNA) where: Base-Base interactions energy: -397.276 where: short stacking energy: -148.112 Base-Backbone interact. energy: -1.848 local terms energy: -140.776913 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -39.558 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: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -560.624301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.624301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.556837 (E_RNA) where: Base-Base interactions energy: -410.813 where: short stacking energy: -155.201 Base-Backbone interact. energy: -1.127 local terms energy: -149.669708 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -504.516839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.516839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.688075 (E_RNA) where: Base-Base interactions energy: -371.639 where: short stacking energy: -129.731 Base-Backbone interact. energy: 1.550 local terms energy: -137.598961 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 3.171 (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: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -540.145629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.145629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.360351 (E_RNA) where: Base-Base interactions energy: -403.368 where: short stacking energy: -157.477 Base-Backbone interact. energy: 0.052 local terms energy: -141.068191 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -494.942771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.942771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.611683 (E_RNA) where: Base-Base interactions energy: -362.201 where: short stacking energy: -130.005 Base-Backbone interact. energy: 2.771 local terms energy: -137.181697 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -38.520 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: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -479.339950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.339950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.750536 (E_RNA) where: Base-Base interactions energy: -358.902 where: short stacking energy: -130.280 Base-Backbone interact. energy: 1.008 local terms energy: -124.856221 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -379.116441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.116441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.689051 (E_RNA) where: Base-Base interactions energy: -274.710 where: short stacking energy: -91.113 Base-Backbone interact. energy: 0.736 local terms energy: -110.714730 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -22.750 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -325.165023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.165023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.204068 (E_RNA) where: Base-Base interactions energy: -243.900 where: short stacking energy: -96.269 Base-Backbone interact. energy: -0.403 local terms energy: -92.901291 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 12.039 (S_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: 45 Temperature: 0.900000 Total energy: -593.571528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.764984 (E_RNA) where: Base-Base interactions energy: -423.671 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.002 local terms energy: -170.218182 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -583.892711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.892711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.246753 (E_RNA) where: Base-Base interactions energy: -418.535 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.001 local terms energy: -165.710881 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -51.036 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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -534.843319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.843319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.225388 (E_RNA) where: Base-Base interactions energy: -390.214 where: short stacking energy: -137.158 Base-Backbone interact. energy: 0.618 local terms energy: -145.629437 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -36.005 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: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -556.790656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.790656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.095694 (E_RNA) where: Base-Base interactions energy: -401.998 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.231 local terms energy: -155.359832 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -510.998548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.998548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.880453 (E_RNA) where: Base-Base interactions energy: -376.124 where: short stacking energy: -138.923 Base-Backbone interact. energy: -0.129 local terms energy: -136.627808 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 1.882 (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: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -541.531856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.531856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.978159 (E_RNA) where: Base-Base interactions energy: -402.009 where: short stacking energy: -150.291 Base-Backbone interact. energy: 0.615 local terms energy: -140.991286 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -495.953702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.953702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.938922 (E_RNA) where: Base-Base interactions energy: -368.614 where: short stacking energy: -135.687 Base-Backbone interact. energy: -0.428 local terms energy: -128.896617 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -472.902636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.902636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.508578 (E_RNA) where: Base-Base interactions energy: -341.366 where: short stacking energy: -136.210 Base-Backbone interact. energy: 0.888 local terms energy: -137.030491 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -39.751 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: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -403.166171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.166171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.056781 (E_RNA) where: Base-Base interactions energy: -299.960 where: short stacking energy: -96.182 Base-Backbone interact. energy: 0.046 local terms energy: -108.143035 where: bonds (distance) C4'-P energy: -10.568 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -354.388105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.388105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.293774 (E_RNA) where: Base-Base interactions energy: -264.485 where: short stacking energy: -94.053 Base-Backbone interact. energy: 6.233 local terms energy: -102.041772 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 5.906 (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: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -595.993140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.993140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.319574 (E_RNA) where: Base-Base interactions energy: -427.068 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.001 local terms energy: -169.249890 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -51.844 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: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -585.364580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.364580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.844215 (E_RNA) where: Base-Base interactions energy: -419.973 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.000 local terms energy: -165.870324 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -51.667 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: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -568.879516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.879516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.369775 (E_RNA) where: Base-Base interactions energy: -411.350 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.361 local terms energy: -157.742694 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -536.115824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.115824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.826009 (E_RNA) where: Base-Base interactions energy: -381.403 where: short stacking energy: -144.813 Base-Backbone interact. energy: -0.043 local terms energy: -155.380146 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -541.536876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.536876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.778184 (E_RNA) where: Base-Base interactions energy: -403.625 where: short stacking energy: -153.315 Base-Backbone interact. energy: 0.323 local terms energy: -138.701199 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -495.296569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.296569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.360805 (E_RNA) where: Base-Base interactions energy: -359.903 where: short stacking energy: -142.491 Base-Backbone interact. energy: -1.360 local terms energy: -140.097713 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 6.064 (S_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: 46 Temperature: 1.200000 Total energy: -512.171993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.171993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.713554 (E_RNA) where: Base-Base interactions energy: -378.479 where: short stacking energy: -141.000 Base-Backbone interact. energy: 0.084 local terms energy: -135.319372 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 1.542 (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: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -477.847136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.847136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.837849 (E_RNA) where: Base-Base interactions energy: -358.241 where: short stacking energy: -131.104 Base-Backbone interact. energy: -1.359 local terms energy: -121.237479 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -37.247 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: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -361.159188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.159188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.845792 (E_RNA) where: Base-Base interactions energy: -260.194 where: short stacking energy: -91.965 Base-Backbone interact. energy: 0.739 local terms energy: -112.390115 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 10.687 (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: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -287.540131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.540131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.387902 (E_RNA) where: Base-Base interactions energy: -208.839 where: short stacking energy: -82.426 Base-Backbone interact. energy: 0.352 local terms energy: -92.900306 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 13.848 (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: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -599.196638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.196638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.358178 (E_RNA) where: Base-Base interactions energy: -427.279 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.000 local terms energy: -172.078480 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -52.327 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: 47 Temperature: 0.950000 Total energy: -588.218631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.218631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.515255 (E_RNA) where: Base-Base interactions energy: -423.891 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.001 local terms energy: -165.693627 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -558.492779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.492779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.802048 (E_RNA) where: Base-Base interactions energy: -405.889 where: short stacking energy: -150.393 Base-Backbone interact. energy: -0.424 local terms energy: -152.489305 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -46.777 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: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -546.297922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.297922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.834420 (E_RNA) where: Base-Base interactions energy: -398.367 where: short stacking energy: -145.283 Base-Backbone interact. energy: -0.201 local terms energy: -148.266368 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -47.050 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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -521.656030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.656030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.128282 (E_RNA) where: Base-Base interactions energy: -383.350 where: short stacking energy: -148.413 Base-Backbone interact. energy: 5.068 local terms energy: -145.845590 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -517.576588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.576588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.970600 (E_RNA) where: Base-Base interactions energy: -381.309 where: short stacking energy: -135.127 Base-Backbone interact. energy: -1.062 local terms energy: -135.599543 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -39.893 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: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -498.343092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.343092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.354483 (E_RNA) where: Base-Base interactions energy: -362.204 where: short stacking energy: -137.161 Base-Backbone interact. energy: -0.152 local terms energy: -139.998327 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -497.516122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.516122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.716847 (E_RNA) where: Base-Base interactions energy: -366.684 where: short stacking energy: -140.851 Base-Backbone interact. energy: 1.141 local terms energy: -134.174145 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -380.103798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.103798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.262831 (E_RNA) where: Base-Base interactions energy: -283.073 where: short stacking energy: -101.023 Base-Backbone interact. energy: -0.673 local terms energy: -106.516850 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -301.296478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.296478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.428572 (E_RNA) where: Base-Base interactions energy: -207.056 where: short stacking energy: -75.227 Base-Backbone interact. energy: -1.073 local terms energy: -104.299488 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -26.367 Dist. restrs. and SS energy: 11.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -594.512581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.512581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.733294 (E_RNA) where: Base-Base interactions energy: -423.040 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.001 local terms energy: -171.692110 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -596.792218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.792218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.872605 (E_RNA) where: Base-Base interactions energy: -430.298 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.004 local terms energy: -166.571236 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -566.530620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.530620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.579618 (E_RNA) where: Base-Base interactions energy: -410.665 where: short stacking energy: -152.038 Base-Backbone interact. energy: -0.151 local terms energy: -155.763096 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.049 (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: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -556.623861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.623861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.883789 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.229 local terms energy: -152.228804 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -44.645 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -523.903723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.903723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.889621 (E_RNA) where: Base-Base interactions energy: -388.097 where: short stacking energy: -142.372 Base-Backbone interact. energy: 1.089 local terms energy: -138.881503 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -515.129985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.129985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.298728 (E_RNA) where: Base-Base interactions energy: -385.715 where: short stacking energy: -140.906 Base-Backbone interact. energy: -0.062 local terms energy: -132.522510 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 3.169 (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: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -504.887977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.887977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.816222 (E_RNA) where: Base-Base interactions energy: -375.263 where: short stacking energy: -137.626 Base-Backbone interact. energy: -0.105 local terms energy: -131.448858 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -476.392879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.392879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.822819 (E_RNA) where: Base-Base interactions energy: -360.580 where: short stacking energy: -123.072 Base-Backbone interact. energy: -0.043 local terms energy: -118.200035 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -36.079 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: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -394.881885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.881885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.827785 (E_RNA) where: Base-Base interactions energy: -298.392 where: short stacking energy: -102.523 Base-Backbone interact. energy: -0.146 local terms energy: -101.289338 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 4.946 (S_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: 48 Temperature: 1.350000 Total energy: -342.400488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.400488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.599295 (E_RNA) where: Base-Base interactions energy: -239.157 where: short stacking energy: -78.559 Base-Backbone interact. energy: -0.642 local terms energy: -114.800855 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 12.199 (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: 49 Temperature: 0.900000 Total energy: -597.859494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.193372 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.000 local terms energy: -162.487328 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -583.865310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.865310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.258960 (E_RNA) where: Base-Base interactions energy: -424.448 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.001 local terms energy: -159.809757 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -48.266 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: 49 Temperature: 1.000000 Total energy: -556.234941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.234941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.799238 (E_RNA) where: Base-Base interactions energy: -407.143 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.041 local terms energy: -149.615490 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -44.438 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: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -542.892265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.892265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.971928 (E_RNA) where: Base-Base interactions energy: -396.924 where: short stacking energy: -145.277 Base-Backbone interact. energy: -0.273 local terms energy: -145.774627 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -520.058887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.058887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.666121 (E_RNA) where: Base-Base interactions energy: -377.980 where: short stacking energy: -136.513 Base-Backbone interact. energy: -0.739 local terms energy: -141.946636 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -40.154 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: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -527.936434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.936434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.320301 (E_RNA) where: Base-Base interactions energy: -387.735 where: short stacking energy: -142.822 Base-Backbone interact. energy: 0.484 local terms energy: -141.069605 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -38.430 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: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -498.467012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.467012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.002885 (E_RNA) where: Base-Base interactions energy: -372.251 where: short stacking energy: -136.956 Base-Backbone interact. energy: 0.112 local terms energy: -127.863933 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -425.296817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.296817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.292125 (E_RNA) where: Base-Base interactions energy: -318.848 where: short stacking energy: -122.251 Base-Backbone interact. energy: -1.000 local terms energy: -112.444031 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -467.252161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.252161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.489341 (E_RNA) where: Base-Base interactions energy: -352.307 where: short stacking energy: -129.367 Base-Backbone interact. energy: 2.320 local terms energy: -121.502826 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 4.237 (S_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: 49 Temperature: 1.350000 Total energy: -315.095640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.095640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.491747 (E_RNA) where: Base-Base interactions energy: -245.855 where: short stacking energy: -81.497 Base-Backbone interact. energy: -0.248 local terms energy: -85.388793 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -11.454 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 16.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -592.794904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.794904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.096487 (E_RNA) where: Base-Base interactions energy: -424.911 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.197 local terms energy: -169.528730 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -581.968565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.968565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.392772 (E_RNA) where: Base-Base interactions energy: -427.534 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.006 local terms energy: -154.852887 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -558.105625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.105625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.454244 (E_RNA) where: Base-Base interactions energy: -409.934 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.218 local terms energy: -148.302898 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -45.976 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: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -553.380653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.380653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.773645 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.002 local terms energy: -145.240596 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -47.862 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: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -511.979589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.979589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.557861 (E_RNA) where: Base-Base interactions energy: -383.500 where: short stacking energy: -141.929 Base-Backbone interact. energy: 0.019 local terms energy: -129.076613 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -37.564 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: 50 Temperature: 1.150000 Total energy: -517.691357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.691357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.152652 (E_RNA) where: Base-Base interactions energy: -370.890 where: short stacking energy: -132.467 Base-Backbone interact. energy: 0.924 local terms energy: -148.186137 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -38.773 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: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -504.992907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.992907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.993375 (E_RNA) where: Base-Base interactions energy: -367.372 where: short stacking energy: -134.984 Base-Backbone interact. energy: 0.047 local terms energy: -139.669089 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -39.502 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: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -444.706575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.706575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.653791 (E_RNA) where: Base-Base interactions energy: -339.294 where: short stacking energy: -120.637 Base-Backbone interact. energy: -0.033 local terms energy: -111.326860 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -472.893549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.893549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.558823 (E_RNA) where: Base-Base interactions energy: -347.096 where: short stacking energy: -123.039 Base-Backbone interact. energy: -0.330 local terms energy: -130.132574 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 4.665 (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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -317.854930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.854930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.635302 (E_RNA) where: Base-Base interactions energy: -242.599 where: short stacking energy: -93.009 Base-Backbone interact. energy: 0.276 local terms energy: -90.312557 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 14.780 (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: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -584.637421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.999330 (E_RNA) where: Base-Base interactions energy: -417.024 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.000 local terms energy: -169.680776 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -575.325673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.325673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.527123 (E_RNA) where: Base-Base interactions energy: -423.605 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.126 local terms energy: -151.795653 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -559.799472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.799472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.040772 (E_RNA) where: Base-Base interactions energy: -406.367 where: short stacking energy: -149.706 Base-Backbone interact. energy: -0.367 local terms energy: -153.306941 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -44.954 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: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -568.663094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.663094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.853868 (E_RNA) where: Base-Base interactions energy: -410.550 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.015 local terms energy: -158.289082 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -51.498 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: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -514.179137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.179137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.556979 (E_RNA) where: Base-Base interactions energy: -375.271 where: short stacking energy: -135.714 Base-Backbone interact. energy: -0.108 local terms energy: -141.177890 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -508.006616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.006616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.098792 (E_RNA) where: Base-Base interactions energy: -366.286 where: short stacking energy: -137.769 Base-Backbone interact. energy: 0.375 local terms energy: -145.187883 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -36.962 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: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -496.562041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.562041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.336074 (E_RNA) where: Base-Base interactions energy: -362.043 where: short stacking energy: -130.018 Base-Backbone interact. energy: 3.222 local terms energy: -138.515299 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -35.578 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: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -468.205380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.205380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.248393 (E_RNA) where: Base-Base interactions energy: -351.182 where: short stacking energy: -120.928 Base-Backbone interact. energy: -0.872 local terms energy: -121.193831 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. 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: -414.519288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.519288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.672189 (E_RNA) where: Base-Base interactions energy: -304.028 where: short stacking energy: -103.947 Base-Backbone interact. energy: -0.028 local terms energy: -115.616085 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: 5.153 (S_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: 51 Temperature: 1.350000 Total energy: -269.318757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.318757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.271816 (E_RNA) where: Base-Base interactions energy: -194.904 where: short stacking energy: -63.504 Base-Backbone interact. energy: -0.878 local terms energy: -90.489184 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 16.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -593.701391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.701391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.889040 (E_RNA) where: Base-Base interactions energy: -437.435 where: short stacking energy: -174.995 Base-Backbone interact. energy: -0.003 local terms energy: -157.259341 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -574.168778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.168778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.483714 (E_RNA) where: Base-Base interactions energy: -413.252 where: short stacking energy: -157.111 Base-Backbone interact. energy: -0.005 local terms energy: -161.226986 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -52.060 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: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -576.559405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.559405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.130032 (E_RNA) where: Base-Base interactions energy: -420.033 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.003 local terms energy: -157.093912 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -50.732 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: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -551.655204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.655204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.820578 (E_RNA) where: Base-Base interactions energy: -403.955 where: short stacking energy: -149.767 Base-Backbone interact. energy: -0.383 local terms energy: -147.482059 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -522.145299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.145299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.861576 (E_RNA) where: Base-Base interactions energy: -380.494 where: short stacking energy: -147.545 Base-Backbone interact. energy: -0.080 local terms energy: -142.287385 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -39.908 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: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -505.809558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.809558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.838071 (E_RNA) where: Base-Base interactions energy: -370.865 where: short stacking energy: -127.089 Base-Backbone interact. energy: -0.799 local terms energy: -135.174020 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -36.865 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: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -477.793258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.793258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.725909 (E_RNA) where: Base-Base interactions energy: -351.748 where: short stacking energy: -130.111 Base-Backbone interact. energy: -0.405 local terms energy: -131.572377 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -497.097972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.097972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.193716 (E_RNA) where: Base-Base interactions energy: -354.431 where: short stacking energy: -133.392 Base-Backbone interact. energy: -0.650 local terms energy: -146.113151 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -420.876520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.876520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.181299 (E_RNA) where: Base-Base interactions energy: -314.107 where: short stacking energy: -104.944 Base-Backbone interact. energy: 0.522 local terms energy: -112.596318 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 5.305 (S_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: 52 Temperature: 1.350000 Total energy: -290.068339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.068339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.966304 (E_RNA) where: Base-Base interactions energy: -207.747 where: short stacking energy: -69.575 Base-Backbone interact. energy: 0.383 local terms energy: -95.601803 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 12.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -601.372074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.372074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.498928 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.000 local terms energy: -165.106238 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -52.088 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: 53 Temperature: 0.950000 Total energy: -587.702392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.702392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.762293 (E_RNA) where: Base-Base interactions energy: -432.591 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.003 local terms energy: -155.167974 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.430 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: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -565.880786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.880786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.115068 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.002 local terms energy: -146.695304 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -558.968805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.968805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.393555 (E_RNA) where: Base-Base interactions energy: -408.014 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.544 local terms energy: -152.003270 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -509.721800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.721800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.019952 (E_RNA) where: Base-Base interactions energy: -375.067 where: short stacking energy: -134.323 Base-Backbone interact. energy: 1.622 local terms energy: -140.574676 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 4.298 (S_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: 53 Temperature: 1.150000 Total energy: -495.947874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.947874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.269620 (E_RNA) where: Base-Base interactions energy: -369.927 where: short stacking energy: -125.975 Base-Backbone interact. energy: -0.427 local terms energy: -128.916190 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 3.322 (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: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -504.570742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.570742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.952097 (E_RNA) where: Base-Base interactions energy: -388.787 where: short stacking energy: -141.738 Base-Backbone interact. energy: -0.282 local terms energy: -115.883032 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -36.451 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: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -483.091087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.091087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.967592 (E_RNA) where: Base-Base interactions energy: -359.763 where: short stacking energy: -141.880 Base-Backbone interact. energy: 2.034 local terms energy: -127.238464 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -408.962407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.962407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.747692 (E_RNA) where: Base-Base interactions energy: -302.982 where: short stacking energy: -104.383 Base-Backbone interact. energy: 0.515 local terms energy: -111.280884 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 4.785 (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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -323.192298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.192298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.558472 (E_RNA) where: Base-Base interactions energy: -242.216 where: short stacking energy: -71.509 Base-Backbone interact. energy: -1.366 local terms energy: -90.975792 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 11.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -586.720963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.720963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.045585 (E_RNA) where: Base-Base interactions energy: -426.133 where: short stacking energy: -163.323 Base-Backbone interact. energy: 0.021 local terms energy: -160.933093 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -49.260 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: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -586.108310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.108310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.335349 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.001 local terms energy: -163.595343 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.187 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: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -557.094962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.094962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.224189 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.275 local terms energy: -143.170295 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -559.917355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.917355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.976077 (E_RNA) where: Base-Base interactions energy: -415.333 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.047 local terms energy: -144.596577 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -513.534244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.534244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.655533 (E_RNA) where: Base-Base interactions energy: -375.727 where: short stacking energy: -134.712 Base-Backbone interact. energy: -1.933 local terms energy: -141.996351 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 6.121 (S_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: 54 Temperature: 1.150000 Total energy: -504.651149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.651149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.919030 (E_RNA) where: Base-Base interactions energy: -383.710 where: short stacking energy: -138.686 Base-Backbone interact. energy: 0.490 local terms energy: -123.699043 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -499.682468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.682468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.244116 (E_RNA) where: Base-Base interactions energy: -385.968 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.037 local terms energy: -114.238455 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -39.563 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: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -485.252432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.252432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.302462 (E_RNA) where: Base-Base interactions energy: -347.841 where: short stacking energy: -136.531 Base-Backbone interact. energy: -0.189 local terms energy: -138.272798 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -38.162 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: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -415.188612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.188612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.440585 (E_RNA) where: Base-Base interactions energy: -309.234 where: short stacking energy: -112.802 Base-Backbone interact. energy: 2.730 local terms energy: -112.936857 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -340.099195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.099195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.627485 (E_RNA) where: Base-Base interactions energy: -250.135 where: short stacking energy: -81.205 Base-Backbone interact. energy: 4.168 local terms energy: -105.659850 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 11.528 (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: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -596.016396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.016396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.193452 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.007 local terms energy: -168.186669 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.177 (S_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: 55 Temperature: 0.950000 Total energy: -583.652966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.652966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.255445 (E_RNA) where: Base-Base interactions energy: -417.533 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.001 local terms energy: -166.721882 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -50.494 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: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -565.193312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.193312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.361976 (E_RNA) where: Base-Base interactions energy: -415.421 where: short stacking energy: -152.198 Base-Backbone interact. energy: -0.328 local terms energy: -149.612981 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -573.002599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.002599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.253635 (E_RNA) where: Base-Base interactions energy: -421.602 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.011 local terms energy: -151.640715 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -49.030 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: 55 Temperature: 1.100000 Total energy: -519.151596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.151596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.602723 (E_RNA) where: Base-Base interactions energy: -387.596 where: short stacking energy: -147.513 Base-Backbone interact. energy: 1.115 local terms energy: -136.121491 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 3.451 (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: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -512.310849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.310849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.692703 (E_RNA) where: Base-Base interactions energy: -371.619 where: short stacking energy: -135.946 Base-Backbone interact. energy: 2.052 local terms energy: -143.126026 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -38.030 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: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -481.071257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.071257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.958232 (E_RNA) where: Base-Base interactions energy: -358.353 where: short stacking energy: -134.413 Base-Backbone interact. energy: 0.141 local terms energy: -129.747025 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 6.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -483.708703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.708703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.255497 (E_RNA) where: Base-Base interactions energy: -357.220 where: short stacking energy: -137.611 Base-Backbone interact. energy: 1.740 local terms energy: -130.776378 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -34.143 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: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -417.588238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.588238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.278143 (E_RNA) where: Base-Base interactions energy: -315.189 where: short stacking energy: -112.928 Base-Backbone interact. energy: 2.068 local terms energy: -110.157471 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 5.690 (S_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: 55 Temperature: 1.350000 Total energy: -331.286980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.286980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.686097 (E_RNA) where: Base-Base interactions energy: -245.171 where: short stacking energy: -80.480 Base-Backbone interact. energy: 1.687 local terms energy: -100.201580 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 12.399 (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: 56 Temperature: 0.900000 Total energy: -592.653861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.653861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.189935 (E_RNA) where: Base-Base interactions energy: -424.952 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.198 local terms energy: -168.040401 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.247 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: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -588.461701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.461701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.588549 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.001 local terms energy: -158.310942 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -52.484 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: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -590.927061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.927061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.329133 (E_RNA) where: Base-Base interactions energy: -430.599 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.487 local terms energy: -160.243488 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -50.716 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -552.316872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.316872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.693696 (E_RNA) where: Base-Base interactions energy: -412.515 where: short stacking energy: -155.920 Base-Backbone interact. energy: 0.484 local terms energy: -140.716539 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -521.475995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.475995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.295973 (E_RNA) where: Base-Base interactions energy: -386.021 where: short stacking energy: -148.851 Base-Backbone interact. energy: 0.885 local terms energy: -137.160047 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -42.976 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: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -503.618281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.618281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.664634 (E_RNA) where: Base-Base interactions energy: -367.618 where: short stacking energy: -134.000 Base-Backbone interact. energy: -0.336 local terms energy: -137.710326 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -505.296379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.296379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.178861 (E_RNA) where: Base-Base interactions energy: -369.905 where: short stacking energy: -137.215 Base-Backbone interact. energy: -0.678 local terms energy: -135.595167 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -36.533 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -463.380484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.380484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.250992 (E_RNA) where: Base-Base interactions energy: -323.662 where: short stacking energy: -110.622 Base-Backbone interact. energy: 1.924 local terms energy: -146.512700 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 4.871 (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: 56 Temperature: 1.300000 Total energy: -419.919925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.919925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.293959 (E_RNA) where: Base-Base interactions energy: -318.206 where: short stacking energy: -116.561 Base-Backbone interact. energy: 0.104 local terms energy: -106.191653 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 4.374 (S_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: 56 Temperature: 1.350000 Total energy: -333.847664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.847664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.117536 (E_RNA) where: Base-Base interactions energy: -242.804 where: short stacking energy: -93.400 Base-Backbone interact. energy: -2.531 local terms energy: -102.781853 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 14.270 (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: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -593.006583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.006583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.215693 (E_RNA) where: Base-Base interactions energy: -421.913 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.123 local terms energy: -171.180414 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -51.995 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: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -583.466697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.466697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.624908 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.084 local terms energy: -160.729070 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -50.036 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: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -577.847457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.847457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.366658 (E_RNA) where: Base-Base interactions energy: -421.499 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.016 local terms energy: -156.851825 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -50.244 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: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -559.189450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.189450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.558364 (E_RNA) where: Base-Base interactions energy: -401.250 where: short stacking energy: -150.092 Base-Backbone interact. energy: -0.459 local terms energy: -157.849205 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -46.911 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: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -529.317826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.317826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.899228 (E_RNA) where: Base-Base interactions energy: -388.933 where: short stacking energy: -137.545 Base-Backbone interact. energy: -0.573 local terms energy: -140.393646 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -39.154 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: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -522.233951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.233951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.754474 (E_RNA) where: Base-Base interactions energy: -381.777 where: short stacking energy: -138.250 Base-Backbone interact. energy: -0.883 local terms energy: -141.094180 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -40.374 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: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -523.639991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.639991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.377361 (E_RNA) where: Base-Base interactions energy: -378.245 where: short stacking energy: -133.668 Base-Backbone interact. energy: 0.348 local terms energy: -148.480295 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -443.519764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.519764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.588158 (E_RNA) where: Base-Base interactions energy: -329.670 where: short stacking energy: -110.138 Base-Backbone interact. energy: 0.735 local terms energy: -120.652629 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 6.068 (S_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: 57 Temperature: 1.300000 Total energy: -461.411676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.411676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.663535 (E_RNA) where: Base-Base interactions energy: -340.679 where: short stacking energy: -120.894 Base-Backbone interact. energy: 0.494 local terms energy: -125.478585 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -325.714397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.714397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.531850 (E_RNA) where: Base-Base interactions energy: -251.250 where: short stacking energy: -85.444 Base-Backbone interact. energy: 2.872 local terms energy: -83.154072 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -590.321884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.321884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.594014 (E_RNA) where: Base-Base interactions energy: -429.153 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.006 local terms energy: -161.434788 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -49.267 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: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -580.722388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.722388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.758214 (E_RNA) where: Base-Base interactions energy: -422.173 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.638 local terms energy: -158.255816 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -569.631174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.631174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.792584 (E_RNA) where: Base-Base interactions energy: -409.172 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.335 local terms energy: -160.285515 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -46.433 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: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -571.541439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.541439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.989358 (E_RNA) where: Base-Base interactions energy: -411.854 where: short stacking energy: -156.659 Base-Backbone interact. energy: -0.002 local terms energy: -160.133148 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -50.028 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: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -516.492077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.492077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.210815 (E_RNA) where: Base-Base interactions energy: -383.729 where: short stacking energy: -137.268 Base-Backbone interact. energy: 1.164 local terms energy: -134.645580 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -39.258 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: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -530.236073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.236073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.686508 (E_RNA) where: Base-Base interactions energy: -383.919 where: short stacking energy: -137.954 Base-Backbone interact. energy: -0.874 local terms energy: -145.894003 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -40.397 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: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -504.964925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.964925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.891162 (E_RNA) where: Base-Base interactions energy: -358.202 where: short stacking energy: -133.988 Base-Backbone interact. energy: -0.560 local terms energy: -147.128935 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -41.649 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: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -443.862962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.862962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.595596 (E_RNA) where: Base-Base interactions energy: -318.331 where: short stacking energy: -109.327 Base-Backbone interact. energy: 1.551 local terms energy: -129.815813 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -452.908276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.908276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.251281 (E_RNA) where: Base-Base interactions energy: -328.904 where: short stacking energy: -119.082 Base-Backbone interact. energy: -0.209 local terms energy: -126.138351 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -34.032 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: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -292.054840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.054840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.502643 (E_RNA) where: Base-Base interactions energy: -218.984 where: short stacking energy: -72.072 Base-Backbone interact. energy: 0.374 local terms energy: -81.892235 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -14.451 Dist. restrs. and SS energy: 8.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -596.724571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.724571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.930193 (E_RNA) where: Base-Base interactions energy: -430.351 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.291 local terms energy: -166.288704 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -583.157260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.157260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.685357 (E_RNA) where: Base-Base interactions energy: -416.310 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.592 local terms energy: -167.185231 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -558.007998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.007998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.112675 (E_RNA) where: Base-Base interactions energy: -415.836 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.206 local terms energy: -142.090191 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -564.908836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.908836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.471999 (E_RNA) where: Base-Base interactions energy: -403.441 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.001 local terms energy: -162.030331 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.219 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: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -508.453483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.453483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.154104 (E_RNA) where: Base-Base interactions energy: -377.074 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.116 local terms energy: -131.964011 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -36.597 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: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -519.628149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.628149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.822176 (E_RNA) where: Base-Base interactions energy: -386.827 where: short stacking energy: -141.183 Base-Backbone interact. energy: -0.843 local terms energy: -133.152128 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -39.316 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: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -498.167161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.167161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.736118 (E_RNA) where: Base-Base interactions energy: -375.738 where: short stacking energy: -131.150 Base-Backbone interact. energy: -1.218 local terms energy: -122.779807 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -452.266153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.266153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.850266 (E_RNA) where: Base-Base interactions energy: -315.633 where: short stacking energy: -110.776 Base-Backbone interact. energy: -0.008 local terms energy: -138.208592 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -427.409627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.409627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.186467 (E_RNA) where: Base-Base interactions energy: -308.795 where: short stacking energy: -105.421 Base-Backbone interact. energy: 0.746 local terms energy: -130.137752 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 10.777 (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: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -335.666747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.666747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.618293 (E_RNA) where: Base-Base interactions energy: -239.174 where: short stacking energy: -83.508 Base-Backbone interact. energy: -0.666 local terms energy: -107.778701 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: 11.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -590.051638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.051638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.470289 (E_RNA) where: Base-Base interactions energy: -420.281 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.001 local terms energy: -170.188248 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -585.085381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.085381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.628999 (E_RNA) where: Base-Base interactions energy: -422.965 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.041 local terms energy: -162.623824 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -51.732 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: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -573.747369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.747369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.141419 (E_RNA) where: Base-Base interactions energy: -420.600 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.004 local terms energy: -153.537435 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -561.602985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.602985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.633218 (E_RNA) where: Base-Base interactions energy: -413.966 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.213 local terms energy: -147.811199 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -526.103557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.103557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.533076 (E_RNA) where: Base-Base interactions energy: -394.406 where: short stacking energy: -145.497 Base-Backbone interact. energy: 1.232 local terms energy: -133.358851 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -506.089667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.089667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.224223 (E_RNA) where: Base-Base interactions energy: -365.843 where: short stacking energy: -135.074 Base-Backbone interact. energy: 0.612 local terms energy: -141.993256 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -524.851576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.851576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.020630 (E_RNA) where: Base-Base interactions energy: -385.272 where: short stacking energy: -140.699 Base-Backbone interact. energy: -0.898 local terms energy: -138.850812 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -463.772141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.772141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.350388 (E_RNA) where: Base-Base interactions energy: -340.080 where: short stacking energy: -129.610 Base-Backbone interact. energy: -0.113 local terms energy: -127.792955 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -421.526406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.526406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.932232 (E_RNA) where: Base-Base interactions energy: -307.143 where: short stacking energy: -112.807 Base-Backbone interact. energy: 3.218 local terms energy: -124.006638 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 6.406 (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: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -337.031052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.031052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.069288 (E_RNA) where: Base-Base interactions energy: -248.597 where: short stacking energy: -90.058 Base-Backbone interact. energy: -0.176 local terms energy: -99.296124 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 11.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -585.990621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.990621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.169097 (E_RNA) where: Base-Base interactions energy: -426.887 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.004 local terms energy: -159.277990 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -587.410974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.410974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.576518 (E_RNA) where: Base-Base interactions energy: -424.326 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.576 local terms energy: -162.674994 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -579.285425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.285425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.617491 (E_RNA) where: Base-Base interactions energy: -421.519 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.002 local terms energy: -158.153012 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -556.315446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.315446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.864137 (E_RNA) where: Base-Base interactions energy: -406.925 where: short stacking energy: -150.415 Base-Backbone interact. energy: -0.177 local terms energy: -150.123178 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -538.840187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.840187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.622681 (E_RNA) where: Base-Base interactions energy: -388.702 where: short stacking energy: -143.066 Base-Backbone interact. energy: -0.646 local terms energy: -150.274838 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -41.459 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: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -527.395708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.395708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.159298 (E_RNA) where: Base-Base interactions energy: -382.178 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.323 local terms energy: -145.658525 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -38.868 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: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -505.094471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.094471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.022471 (E_RNA) where: Base-Base interactions energy: -372.772 where: short stacking energy: -134.507 Base-Backbone interact. energy: -0.557 local terms energy: -132.693792 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -39.653 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: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -495.882568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.882568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.505525 (E_RNA) where: Base-Base interactions energy: -371.077 where: short stacking energy: -141.302 Base-Backbone interact. energy: -0.077 local terms energy: -125.351961 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -44.721 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: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -433.623387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.623387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.140276 (E_RNA) where: Base-Base interactions energy: -317.019 where: short stacking energy: -118.747 Base-Backbone interact. energy: 0.191 local terms energy: -121.312161 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -26.561 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: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -352.926807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.926807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.505732 (E_RNA) where: Base-Base interactions energy: -263.898 where: short stacking energy: -79.514 Base-Backbone interact. energy: 1.392 local terms energy: -96.998841 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -594.034582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.034582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.265339 (E_RNA) where: Base-Base interactions energy: -432.983 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.001 local terms energy: -161.281144 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -48.435 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: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -583.089612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.089612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.271042 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.001 local terms energy: -164.111308 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -49.068 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: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -581.731681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.731681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.901570 (E_RNA) where: Base-Base interactions energy: -419.989 where: short stacking energy: -164.770 Base-Backbone interact. energy: 0.742 local terms energy: -162.654327 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -565.148304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.148304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.463849 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -149.572 Base-Backbone interact. energy: -0.310 local terms energy: -158.941585 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -515.424930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.424930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.761800 (E_RNA) where: Base-Base interactions energy: -384.771 where: short stacking energy: -141.204 Base-Backbone interact. energy: -0.119 local terms energy: -131.871477 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -37.966 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: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -518.384223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.384223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.906956 (E_RNA) where: Base-Base interactions energy: -378.951 where: short stacking energy: -141.311 Base-Backbone interact. energy: -0.013 local terms energy: -142.942985 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 3.523 (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: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -530.502855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.502855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.114430 (E_RNA) where: Base-Base interactions energy: -385.486 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.004 local terms energy: -145.623905 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -47.236 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: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -478.322267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.322267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.238981 (E_RNA) where: Base-Base interactions energy: -348.559 where: short stacking energy: -126.348 Base-Backbone interact. energy: -0.769 local terms energy: -132.910757 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -410.950757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.950757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.634820 (E_RNA) where: Base-Base interactions energy: -304.797 where: short stacking energy: -102.463 Base-Backbone interact. energy: 0.357 local terms energy: -113.194999 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -317.830977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.830977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.456540 (E_RNA) where: Base-Base interactions energy: -228.086 where: short stacking energy: -81.457 Base-Backbone interact. energy: 1.191 local terms energy: -102.561555 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -18.453 Dist. restrs. and SS energy: 11.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -592.882264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.882264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.409932 (E_RNA) where: Base-Base interactions energy: -425.654 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.002 local terms energy: -167.753760 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -50.244 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: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -587.498539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.498539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.871617 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.590 local terms energy: -167.947958 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -51.766 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -592.623320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.623320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.755224 (E_RNA) where: Base-Base interactions energy: -427.419 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.000 local terms energy: -165.335958 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -526.418739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.418739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.753325 (E_RNA) where: Base-Base interactions energy: -396.111 where: short stacking energy: -142.727 Base-Backbone interact. energy: -0.246 local terms energy: -134.395586 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 4.335 (S_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: 63 Temperature: 1.100000 Total energy: -549.187861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.187861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.455837 (E_RNA) where: Base-Base interactions energy: -409.001 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.303 local terms energy: -140.151298 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -45.265 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: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -534.553413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.553413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.238919 (E_RNA) where: Base-Base interactions energy: -394.257 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.024 local terms energy: -140.958779 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -43.858 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: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -506.437394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.437394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.917301 (E_RNA) where: Base-Base interactions energy: -378.078 where: short stacking energy: -143.086 Base-Backbone interact. energy: 0.128 local terms energy: -129.967739 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -428.524673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.524673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.842932 (E_RNA) where: Base-Base interactions energy: -329.529 where: short stacking energy: -111.968 Base-Backbone interact. energy: 4.370 local terms energy: -105.683172 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -483.161734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.161734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.232435 (E_RNA) where: Base-Base interactions energy: -362.051 where: short stacking energy: -130.944 Base-Backbone interact. energy: -0.052 local terms energy: -124.129268 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -355.137030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.137030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.934257 (E_RNA) where: Base-Base interactions energy: -274.342 where: short stacking energy: -105.705 Base-Backbone interact. energy: 0.401 local terms energy: -101.993026 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: 20.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -597.874890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.874890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.040847 (E_RNA) where: Base-Base interactions energy: -429.814 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.003 local terms energy: -168.223307 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -586.458770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.458770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.912818 (E_RNA) where: Base-Base interactions energy: -423.602 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.003 local terms energy: -163.308060 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -52.081 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: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -577.594026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.594026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.030085 (E_RNA) where: Base-Base interactions energy: -419.460 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.004 local terms energy: -158.565830 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -49.097 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: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -528.146586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.146586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.904696 (E_RNA) where: Base-Base interactions energy: -391.377 where: short stacking energy: -143.084 Base-Backbone interact. energy: -0.726 local terms energy: -136.802280 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -547.001566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.001566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.563227 (E_RNA) where: Base-Base interactions energy: -407.901 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.001 local terms energy: -139.660947 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -533.433868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.433868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.752228 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -141.422 Base-Backbone interact. energy: -0.272 local terms energy: -145.248941 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -498.075393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.075393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.117077 (E_RNA) where: Base-Base interactions energy: -364.848 where: short stacking energy: -133.236 Base-Backbone interact. energy: -0.397 local terms energy: -134.872148 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -38.861 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: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -425.250996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.250996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.540417 (E_RNA) where: Base-Base interactions energy: -318.440 where: short stacking energy: -116.708 Base-Backbone interact. energy: 1.856 local terms energy: -114.956924 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 6.289 (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: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -482.218392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.218392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.306635 (E_RNA) where: Base-Base interactions energy: -342.260 where: short stacking energy: -126.976 Base-Backbone interact. energy: 0.418 local terms energy: -142.464925 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -36.937 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: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -446.352759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.352759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.862798 (E_RNA) where: Base-Base interactions energy: -328.461 where: short stacking energy: -114.428 Base-Backbone interact. energy: -0.102 local terms energy: -120.299431 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -36.488 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: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -603.004684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.004684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.267081 (E_RNA) where: Base-Base interactions energy: -432.032 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.009 local terms energy: -171.226286 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -48.791 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: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -589.183841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.183841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.458021 (E_RNA) where: Base-Base interactions energy: -426.846 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.003 local terms energy: -162.609031 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -51.761 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: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -587.566724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.566724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.060799 (E_RNA) where: Base-Base interactions energy: -420.023 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.000 local terms energy: -168.037862 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.176 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: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -566.349912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.349912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.528824 (E_RNA) where: Base-Base interactions energy: -417.359 where: short stacking energy: -158.588 Base-Backbone interact. energy: 0.020 local terms energy: -149.189893 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -532.928340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.928340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.437709 (E_RNA) where: Base-Base interactions energy: -400.205 where: short stacking energy: -149.406 Base-Backbone interact. energy: 1.931 local terms energy: -135.163774 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -39.547 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: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -533.595446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.595446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.000391 (E_RNA) where: Base-Base interactions energy: -398.692 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.270 local terms energy: -135.556891 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -501.368893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.368893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.263019 (E_RNA) where: Base-Base interactions energy: -364.081 where: short stacking energy: -138.197 Base-Backbone interact. energy: -1.434 local terms energy: -139.748056 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 3.894 (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: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -504.428913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.428913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.669512 (E_RNA) where: Base-Base interactions energy: -373.360 where: short stacking energy: -130.358 Base-Backbone interact. energy: -0.555 local terms energy: -131.754641 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -38.107 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: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -404.983461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.983461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.180032 (E_RNA) where: Base-Base interactions energy: -298.685 where: short stacking energy: -111.538 Base-Backbone interact. energy: 0.003 local terms energy: -110.498567 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -458.327135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.327135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.154461 (E_RNA) where: Base-Base interactions energy: -346.726 where: short stacking energy: -134.204 Base-Backbone interact. energy: 2.539 local terms energy: -119.967084 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -589.990852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.990852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.324316 (E_RNA) where: Base-Base interactions energy: -420.034 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.003 local terms energy: -170.287295 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -587.220509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.220509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.385139 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.034 local terms energy: -167.947820 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -580.001415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.001415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.219850 (E_RNA) where: Base-Base interactions energy: -420.160 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.122 local terms energy: -159.937769 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.218 (S_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: 66 Temperature: 1.050000 Total energy: -552.143755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.143755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.851734 (E_RNA) where: Base-Base interactions energy: -408.652 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.023 local terms energy: -144.176635 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -45.326 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: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -536.933202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.933202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.521857 (E_RNA) where: Base-Base interactions energy: -385.381 where: short stacking energy: -139.756 Base-Backbone interact. energy: -0.219 local terms energy: -151.922012 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -41.362 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: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -507.897436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.897436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.593274 (E_RNA) where: Base-Base interactions energy: -381.496 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.360 local terms energy: -127.738032 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -36.116 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: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -502.174953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.174953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.476765 (E_RNA) where: Base-Base interactions energy: -383.578 where: short stacking energy: -145.285 Base-Backbone interact. energy: -0.433 local terms energy: -119.465603 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -39.483 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: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -500.665192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.665192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.029358 (E_RNA) where: Base-Base interactions energy: -378.384 where: short stacking energy: -133.356 Base-Backbone interact. energy: 0.593 local terms energy: -124.238617 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -474.720328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.720328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.089382 (E_RNA) where: Base-Base interactions energy: -345.056 where: short stacking energy: -128.386 Base-Backbone interact. energy: 1.739 local terms energy: -133.773003 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -35.694 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: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -398.559267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.559267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.588147 (E_RNA) where: Base-Base interactions energy: -309.350 where: short stacking energy: -113.291 Base-Backbone interact. energy: 0.268 local terms energy: -95.506534 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 6.029 (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: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -597.947264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.947264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.186549 (E_RNA) where: Base-Base interactions energy: -427.370 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.003 local terms energy: -170.812952 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -51.238 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: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -591.295086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.295086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.552216 (E_RNA) where: Base-Base interactions energy: -427.484 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.157 local terms energy: -163.910445 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -52.026 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: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -580.541620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.541620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.078601 (E_RNA) where: Base-Base interactions energy: -421.117 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.003 local terms energy: -159.957776 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -554.876676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.876676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.070530 (E_RNA) where: Base-Base interactions energy: -417.187 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.291 local terms energy: -137.965990 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -532.901189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.901189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.255115 (E_RNA) where: Base-Base interactions energy: -401.620 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.163 local terms energy: -134.152263 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.680 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -506.087330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.087330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.482481 (E_RNA) where: Base-Base interactions energy: -371.015 where: short stacking energy: -141.538 Base-Backbone interact. energy: -0.065 local terms energy: -136.402092 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -38.078 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: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -506.253023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.253023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.430365 (E_RNA) where: Base-Base interactions energy: -362.823 where: short stacking energy: -127.476 Base-Backbone interact. energy: -0.590 local terms energy: -143.017866 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.177 (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: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -476.902099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.902099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.274348 (E_RNA) where: Base-Base interactions energy: -359.380 where: short stacking energy: -131.148 Base-Backbone interact. energy: 1.846 local terms energy: -119.740372 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -39.477 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: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -477.075535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.075535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.236711 (E_RNA) where: Base-Base interactions energy: -364.957 where: short stacking energy: -133.152 Base-Backbone interact. energy: -1.217 local terms energy: -114.063070 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -413.303791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.303791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.613719 (E_RNA) where: Base-Base interactions energy: -303.196 where: short stacking energy: -107.813 Base-Backbone interact. energy: 2.924 local terms energy: -116.341474 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -27.402 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: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -597.457495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.457495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.520650 (E_RNA) where: Base-Base interactions energy: -432.331 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.001 local terms energy: -165.188072 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -587.782316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.782316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.928420 (E_RNA) where: Base-Base interactions energy: -427.447 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.001 local terms energy: -160.480430 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -47.591 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: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -571.285311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.285311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.537924 (E_RNA) where: Base-Base interactions energy: -419.917 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.005 local terms energy: -153.116545 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -568.939562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.939562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272554 (E_RNA) where: Base-Base interactions energy: -423.292 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.011 local terms energy: -145.969965 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -546.437879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.437879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.731095 (E_RNA) where: Base-Base interactions energy: -396.610 where: short stacking energy: -149.085 Base-Backbone interact. energy: -0.261 local terms energy: -153.766658 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.907 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -518.270926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.270926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.196440 (E_RNA) where: Base-Base interactions energy: -388.266 where: short stacking energy: -150.695 Base-Backbone interact. energy: -0.069 local terms energy: -132.861345 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -491.070492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.070492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.996437 (E_RNA) where: Base-Base interactions energy: -367.711 where: short stacking energy: -131.165 Base-Backbone interact. energy: 1.771 local terms energy: -126.056265 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -38.318 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: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -492.894059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.894059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.165881 (E_RNA) where: Base-Base interactions energy: -371.136 where: short stacking energy: -138.936 Base-Backbone interact. energy: 1.076 local terms energy: -127.106109 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 4.272 (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: 68 Temperature: 1.300000 Total energy: -491.864341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.864341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.313348 (E_RNA) where: Base-Base interactions energy: -361.916 where: short stacking energy: -134.109 Base-Backbone interact. energy: -0.644 local terms energy: -132.752917 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -400.352060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.352060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.800355 (E_RNA) where: Base-Base interactions energy: -297.330 where: short stacking energy: -99.682 Base-Backbone interact. energy: 6.876 local terms energy: -115.346323 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -600.411237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.411237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.580271 (E_RNA) where: Base-Base interactions energy: -429.183 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.005 local terms energy: -171.392278 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -580.600708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.600708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801274 (E_RNA) where: Base-Base interactions energy: -422.142 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.004 local terms energy: -164.990089 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.334 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -584.425192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.425192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.563415 (E_RNA) where: Base-Base interactions energy: -420.214 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.002 local terms energy: -164.347926 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -50.522 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: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -554.628864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.628864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.952586 (E_RNA) where: Base-Base interactions energy: -398.191 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.850 local terms energy: -156.339594 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -558.659377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.659377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.145671 (E_RNA) where: Base-Base interactions energy: -407.247 where: short stacking energy: -158.087 Base-Backbone interact. energy: -0.004 local terms energy: -151.894340 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -47.190 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: 69 Temperature: 1.150000 Total energy: -506.448230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.448230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.313945 (E_RNA) where: Base-Base interactions energy: -375.382 where: short stacking energy: -135.352 Base-Backbone interact. energy: 0.594 local terms energy: -132.526585 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -36.526 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: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -502.116182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.116182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.140202 (E_RNA) where: Base-Base interactions energy: -366.187 where: short stacking energy: -144.385 Base-Backbone interact. energy: -0.387 local terms energy: -136.566433 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -37.074 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: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -495.558910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.558910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.093875 (E_RNA) where: Base-Base interactions energy: -371.257 where: short stacking energy: -133.077 Base-Backbone interact. energy: 0.275 local terms energy: -125.111090 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -474.821442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.821442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.208179 (E_RNA) where: Base-Base interactions energy: -362.825 where: short stacking energy: -140.035 Base-Backbone interact. energy: 4.662 local terms energy: -118.045369 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -371.581786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.581786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.029391 (E_RNA) where: Base-Base interactions energy: -270.375 where: short stacking energy: -100.480 Base-Backbone interact. energy: -0.823 local terms energy: -108.831054 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 8.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -591.326287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.326287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.555324 (E_RNA) where: Base-Base interactions energy: -427.937 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.002 local terms energy: -163.616156 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -51.187 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: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -578.149086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.149086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.767149 (E_RNA) where: Base-Base interactions energy: -421.621 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.445 local terms energy: -158.593317 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -581.665657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.665657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.878402 (E_RNA) where: Base-Base interactions energy: -420.370 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.004 local terms energy: -161.504938 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -560.254815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.254815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.389306 (E_RNA) where: Base-Base interactions energy: -409.009 where: short stacking energy: -152.007 Base-Backbone interact. energy: -0.384 local terms energy: -151.202038 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -570.478121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.478121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.926413 (E_RNA) where: Base-Base interactions energy: -416.443 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.002 local terms energy: -154.481483 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -50.610 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: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -495.186285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.186285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.867854 (E_RNA) where: Base-Base interactions energy: -360.476 where: short stacking energy: -136.844 Base-Backbone interact. energy: -0.518 local terms energy: -137.873505 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -495.118506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.118506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.256190 (E_RNA) where: Base-Base interactions energy: -378.463 where: short stacking energy: -135.273 Base-Backbone interact. energy: 2.449 local terms energy: -121.242051 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -35.822 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: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -485.541214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.541214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.953924 (E_RNA) where: Base-Base interactions energy: -375.797 where: short stacking energy: -136.157 Base-Backbone interact. energy: 1.596 local terms energy: -111.752659 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -11.851 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -482.781327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.781327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.233612 (E_RNA) where: Base-Base interactions energy: -358.456 where: short stacking energy: -133.478 Base-Backbone interact. energy: 0.138 local terms energy: -129.916228 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -409.433150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.433150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.005566 (E_RNA) where: Base-Base interactions energy: -299.549 where: short stacking energy: -104.788 Base-Backbone interact. energy: 0.487 local terms energy: -112.943928 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -592.710555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.710555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.941831 (E_RNA) where: Base-Base interactions energy: -430.172 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.000 local terms energy: -162.769185 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -51.190 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: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -580.532291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.532291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.697182 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.004 local terms energy: -153.480392 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -585.386383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.386383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.446045 (E_RNA) where: Base-Base interactions energy: -430.029 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.000 local terms energy: -155.416934 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -49.811 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: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -574.340090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.340090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.542010 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.122 local terms energy: -156.225115 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -552.145047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.145047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.494904 (E_RNA) where: Base-Base interactions energy: -403.238 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.800 local terms energy: -148.456333 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -43.832 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: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -499.944040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.944040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.753278 (E_RNA) where: Base-Base interactions energy: -385.537 where: short stacking energy: -143.110 Base-Backbone interact. energy: 1.213 local terms energy: -116.429050 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -35.824 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: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -494.863885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.863885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.242830 (E_RNA) where: Base-Base interactions energy: -372.499 where: short stacking energy: -142.421 Base-Backbone interact. energy: 0.519 local terms energy: -123.262091 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -39.933 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: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -486.221095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.221095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.537207 (E_RNA) where: Base-Base interactions energy: -373.003 where: short stacking energy: -135.851 Base-Backbone interact. energy: 1.827 local terms energy: -118.361105 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 3.316 (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: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -488.739862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.739862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.014216 (E_RNA) where: Base-Base interactions energy: -361.341 where: short stacking energy: -130.866 Base-Backbone interact. energy: 0.886 local terms energy: -130.559740 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -402.093676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.093676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.733832 (E_RNA) where: Base-Base interactions energy: -301.863 where: short stacking energy: -98.849 Base-Backbone interact. energy: 1.577 local terms energy: -104.447223 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -586.474191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.474191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.164496 (E_RNA) where: Base-Base interactions energy: -422.126 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.049 local terms energy: -164.989232 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.556 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: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -586.296722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.296722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.763565 (E_RNA) where: Base-Base interactions energy: -422.128 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.075 local terms energy: -164.560251 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -48.990 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: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -570.564753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.564753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.787935 (E_RNA) where: Base-Base interactions energy: -411.797 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.021 local terms energy: -158.970486 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -49.965 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: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -577.264942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.264942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.224814 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.041 local terms energy: -166.868844 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -50.520 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: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -509.301139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.301139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.413320 (E_RNA) where: Base-Base interactions energy: -384.640 where: short stacking energy: -136.461 Base-Backbone interact. energy: 1.676 local terms energy: -127.435875 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -544.866355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.866355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.352093 (E_RNA) where: Base-Base interactions energy: -395.584 where: short stacking energy: -145.425 Base-Backbone interact. energy: -0.262 local terms energy: -149.506093 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -43.998 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: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -491.791174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.791174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.916012 (E_RNA) where: Base-Base interactions energy: -356.560 where: short stacking energy: -136.754 Base-Backbone interact. energy: -0.366 local terms energy: -136.990142 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -502.810197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.810197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.561327 (E_RNA) where: Base-Base interactions energy: -376.276 where: short stacking energy: -141.444 Base-Backbone interact. energy: -0.603 local terms energy: -126.682202 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -41.413 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: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -489.167865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.167865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.793374 (E_RNA) where: Base-Base interactions energy: -358.188 where: short stacking energy: -126.710 Base-Backbone interact. energy: -0.401 local terms energy: -132.205066 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -38.004 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: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -404.268818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.268818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.475312 (E_RNA) where: Base-Base interactions energy: -296.241 where: short stacking energy: -108.605 Base-Backbone interact. energy: -0.597 local terms energy: -114.637068 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -590.208074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.208074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.455053 (E_RNA) where: Base-Base interactions energy: -426.536 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.002 local terms energy: -163.916692 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -51.540 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: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -583.896210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.896210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.074347 (E_RNA) where: Base-Base interactions energy: -425.227 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.006 local terms energy: -158.840697 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -50.129 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: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -572.183285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.183285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.427106 (E_RNA) where: Base-Base interactions energy: -419.695 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.122 local terms energy: -152.610070 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -48.636 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: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -576.673021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.673021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.970755 (E_RNA) where: Base-Base interactions energy: -416.358 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.001 local terms energy: -160.612371 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.103 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: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -527.077285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.077285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.644891 (E_RNA) where: Base-Base interactions energy: -381.609 where: short stacking energy: -137.801 Base-Backbone interact. energy: -1.043 local terms energy: -145.809133 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -552.017171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.017171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.414700 (E_RNA) where: Base-Base interactions energy: -406.261 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.180 local terms energy: -145.973591 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -45.804 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: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -493.950591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.950591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.122813 (E_RNA) where: Base-Base interactions energy: -364.845 where: short stacking energy: -138.989 Base-Backbone interact. energy: 2.350 local terms energy: -133.627982 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -482.410090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.410090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.066002 (E_RNA) where: Base-Base interactions energy: -355.492 where: short stacking energy: -129.000 Base-Backbone interact. energy: 3.924 local terms energy: -134.498647 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 3.656 (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: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -476.075855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.075855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.273873 (E_RNA) where: Base-Base interactions energy: -355.805 where: short stacking energy: -127.120 Base-Backbone interact. energy: -1.382 local terms energy: -121.086898 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -405.189688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.189688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.094693 (E_RNA) where: Base-Base interactions energy: -298.333 where: short stacking energy: -108.711 Base-Backbone interact. energy: 3.041 local terms energy: -114.802977 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 4.905 (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: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -589.406935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.406935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.646281 (E_RNA) where: Base-Base interactions energy: -424.290 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.057 local terms energy: -166.299488 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -50.147 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: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -581.624655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.624655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.213295 (E_RNA) where: Base-Base interactions energy: -421.132 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.005 local terms energy: -161.076452 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -50.687 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: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -579.661391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.661391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.746169 (E_RNA) where: Base-Base interactions energy: -414.996 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.001 local terms energy: -164.750134 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.085 (S_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: 74 Temperature: 1.050000 Total energy: -573.138948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.138948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.624458 (E_RNA) where: Base-Base interactions energy: -417.536 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.045 local terms energy: -156.043224 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -49.320 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: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -549.939536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.939536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.175424 (E_RNA) where: Base-Base interactions energy: -407.427 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.317 local terms energy: -143.453938 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -509.535136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.535136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.885024 (E_RNA) where: Base-Base interactions energy: -385.116 where: short stacking energy: -136.991 Base-Backbone interact. energy: 2.031 local terms energy: -130.589762 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.790 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -496.054865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.054865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.678575 (E_RNA) where: Base-Base interactions energy: -367.023 where: short stacking energy: -141.713 Base-Backbone interact. energy: 2.179 local terms energy: -131.834677 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -37.691 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: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -496.202463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.202463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.620223 (E_RNA) where: Base-Base interactions energy: -371.254 where: short stacking energy: -133.632 Base-Backbone interact. energy: 0.802 local terms energy: -126.168247 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -38.473 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: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -482.089885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.089885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.902927 (E_RNA) where: Base-Base interactions energy: -362.216 where: short stacking energy: -126.081 Base-Backbone interact. energy: 0.094 local terms energy: -121.781083 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -37.637 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: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -413.467070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.467070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.533235 (E_RNA) where: Base-Base interactions energy: -315.043 where: short stacking energy: -116.170 Base-Backbone interact. energy: -0.005 local terms energy: -102.485930 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -589.474354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.474354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.742080 (E_RNA) where: Base-Base interactions energy: -417.445 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.042 local terms energy: -172.255272 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -50.464 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: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -588.714287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.714287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.191241 (E_RNA) where: Base-Base interactions energy: -427.744 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.000 local terms energy: -161.446373 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -48.727 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: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -573.215421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.215421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.418008 (E_RNA) where: Base-Base interactions energy: -419.991 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.003 local terms energy: -153.489755 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -581.206648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.206648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.574880 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.415 local terms energy: -158.726387 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -49.182 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: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -550.796010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.796010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.318242 (E_RNA) where: Base-Base interactions energy: -395.807 where: short stacking energy: -149.366 Base-Backbone interact. energy: -0.217 local terms energy: -155.294795 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -43.933 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: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -524.077945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.077945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.503988 (E_RNA) where: Base-Base interactions energy: -382.295 where: short stacking energy: -137.783 Base-Backbone interact. energy: -1.096 local terms energy: -141.112547 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -40.814 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: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -506.708112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.708112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.911450 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -133.813 Base-Backbone interact. energy: 0.543 local terms energy: -134.461357 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -41.077 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: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -494.752159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.752159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.951904 (E_RNA) where: Base-Base interactions energy: -352.126 where: short stacking energy: -122.889 Base-Backbone interact. energy: -1.116 local terms energy: -143.709545 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -38.732 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: 75 Temperature: 1.300000 Total energy: -497.676942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.676942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.370321 (E_RNA) where: Base-Base interactions energy: -355.720 where: short stacking energy: -129.479 Base-Backbone interact. energy: -0.344 local terms energy: -144.305612 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 2.693 (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: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -385.551218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.551218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.261733 (E_RNA) where: Base-Base interactions energy: -291.502 where: short stacking energy: -112.419 Base-Backbone interact. energy: -0.598 local terms energy: -99.162236 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -590.861545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.861545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.960790 (E_RNA) where: Base-Base interactions energy: -421.417 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.005 local terms energy: -169.539052 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -48.333 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: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -592.090245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.090245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.450863 (E_RNA) where: Base-Base interactions energy: -431.693 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.043 local terms energy: -160.715120 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -573.342752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.342752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.608276 (E_RNA) where: Base-Base interactions energy: -414.818 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.002 local terms energy: -158.788892 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -562.251862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.251862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.441831 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.010 local terms energy: -143.972053 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -546.159791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.159791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.784468 (E_RNA) where: Base-Base interactions energy: -407.455 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.316 local terms energy: -139.013511 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -512.031417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.031417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.698637 (E_RNA) where: Base-Base interactions energy: -381.181 where: short stacking energy: -140.542 Base-Backbone interact. energy: -0.664 local terms energy: -130.854278 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -36.982 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: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -505.551218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.551218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.899819 (E_RNA) where: Base-Base interactions energy: -376.802 where: short stacking energy: -136.532 Base-Backbone interact. energy: -2.404 local terms energy: -126.693835 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -35.068 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: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -499.826738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.826738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.347089 (E_RNA) where: Base-Base interactions energy: -370.304 where: short stacking energy: -134.671 Base-Backbone interact. energy: 2.021 local terms energy: -132.063564 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -38.511 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: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -481.226756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.226756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.219194 (E_RNA) where: Base-Base interactions energy: -357.228 where: short stacking energy: -128.957 Base-Backbone interact. energy: -0.518 local terms energy: -126.472921 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -396.594011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.594011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.387748 (E_RNA) where: Base-Base interactions energy: -297.904 where: short stacking energy: -110.885 Base-Backbone interact. energy: 3.894 local terms energy: -109.377568 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 6.794 (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: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -595.473708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.473708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.699103 (E_RNA) where: Base-Base interactions energy: -432.691 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.001 local terms energy: -163.007316 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -49.827 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: 77 Temperature: 0.950000 Total energy: -587.040251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.040251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.159263 (E_RNA) where: Base-Base interactions energy: -429.030 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.001 local terms energy: -158.127400 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.119 (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: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -580.350312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.350312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.688491 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.002 local terms energy: -157.327303 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -51.685 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: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -552.795440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.795440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.158341 (E_RNA) where: Base-Base interactions energy: -406.847 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.176 local terms energy: -146.135899 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -44.714 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: 77 Temperature: 1.100000 Total energy: -562.974680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.974680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.615011 (E_RNA) where: Base-Base interactions energy: -415.803 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.002 local terms energy: -149.954113 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -518.557405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.557405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.736570 (E_RNA) where: Base-Base interactions energy: -381.213 where: short stacking energy: -142.734 Base-Backbone interact. energy: 0.005 local terms energy: -138.528478 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -38.582 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -496.473050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.473050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.115624 (E_RNA) where: Base-Base interactions energy: -357.391 where: short stacking energy: -130.878 Base-Backbone interact. energy: -0.222 local terms energy: -143.502931 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -499.184442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.184442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.110827 (E_RNA) where: Base-Base interactions energy: -386.955 where: short stacking energy: -138.710 Base-Backbone interact. energy: -0.733 local terms energy: -113.422932 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -484.313879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.313879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.103665 (E_RNA) where: Base-Base interactions energy: -368.388 where: short stacking energy: -128.947 Base-Backbone interact. energy: -0.279 local terms energy: -116.437129 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -37.085 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: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -399.023654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.023654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.010806 (E_RNA) where: Base-Base interactions energy: -288.589 where: short stacking energy: -104.225 Base-Backbone interact. energy: -0.103 local terms energy: -119.318506 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -25.499 Dist. restrs. and SS energy: 8.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -593.289568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.289568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.543510 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.000 local terms energy: -167.005330 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -50.063 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: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -583.411919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.411919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.459190 (E_RNA) where: Base-Base interactions energy: -417.837 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.001 local terms energy: -165.621521 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -573.989865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.989865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.614476 (E_RNA) where: Base-Base interactions energy: -422.153 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.002 local terms energy: -152.459032 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -564.659554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.659554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.166540 (E_RNA) where: Base-Base interactions energy: -412.793 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.017 local terms energy: -152.905637 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -529.186112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.186112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.949267 (E_RNA) where: Base-Base interactions energy: -390.391 where: short stacking energy: -139.076 Base-Backbone interact. energy: -0.264 local terms energy: -139.294468 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -41.816 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: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -554.453602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.453602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.880951 (E_RNA) where: Base-Base interactions energy: -403.424 where: short stacking energy: -154.125 Base-Backbone interact. energy: -0.004 local terms energy: -151.452699 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -50.309 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -500.602270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.602270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.836652 (E_RNA) where: Base-Base interactions energy: -366.452 where: short stacking energy: -135.642 Base-Backbone interact. energy: 2.643 local terms energy: -140.028274 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -39.929 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: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -504.704154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.704154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.526726 (E_RNA) where: Base-Base interactions energy: -375.098 where: short stacking energy: -144.273 Base-Backbone interact. energy: 1.345 local terms energy: -133.773582 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -500.473610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.473610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.963216 (E_RNA) where: Base-Base interactions energy: -373.433 where: short stacking energy: -134.861 Base-Backbone interact. energy: -0.092 local terms energy: -127.437784 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -38.241 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: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -402.844545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.844545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.361022 (E_RNA) where: Base-Base interactions energy: -295.640 where: short stacking energy: -107.829 Base-Backbone interact. energy: 0.165 local terms energy: -109.885647 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -29.698 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -597.980612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.980612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.343453 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.001 local terms energy: -171.920581 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -582.642360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.642360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.826005 (E_RNA) where: Base-Base interactions energy: -427.628 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.001 local terms energy: -155.196826 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -45.943 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: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -586.125641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.125641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.529424 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.282 local terms energy: -159.706264 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -538.447764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.447764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.639054 (E_RNA) where: Base-Base interactions energy: -398.345 where: short stacking energy: -150.032 Base-Backbone interact. energy: -0.279 local terms energy: -140.015409 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -41.257 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -547.904129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.904129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.187994 (E_RNA) where: Base-Base interactions energy: -395.739 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.348 local terms energy: -152.598733 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -552.090813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.090813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.561334 (E_RNA) where: Base-Base interactions energy: -406.384 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.011 local terms energy: -146.165873 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -49.167 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: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -504.317983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.317983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.543701 (E_RNA) where: Base-Base interactions energy: -355.590 where: short stacking energy: -133.220 Base-Backbone interact. energy: -0.586 local terms energy: -150.367223 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -494.390883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.390883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.626511 (E_RNA) where: Base-Base interactions energy: -369.123 where: short stacking energy: -132.025 Base-Backbone interact. energy: 0.181 local terms energy: -126.684643 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -37.755 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: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -492.681651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.681651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.710551 (E_RNA) where: Base-Base interactions energy: -374.129 where: short stacking energy: -141.266 Base-Backbone interact. energy: 0.708 local terms energy: -120.289122 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -420.997076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.997076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.547379 (E_RNA) where: Base-Base interactions energy: -314.947 where: short stacking energy: -115.185 Base-Backbone interact. energy: 1.264 local terms energy: -111.863991 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 4.550 (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: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -589.116033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.116033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.423737 (E_RNA) where: Base-Base interactions energy: -425.047 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.000 local terms energy: -164.376775 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -582.242702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.242702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.479464 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.001 local terms energy: -155.768601 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.268 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: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -578.681419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.681419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.855290 (E_RNA) where: Base-Base interactions energy: -416.765 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.003 local terms energy: -162.087041 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -540.379070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.379070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.783888 (E_RNA) where: Base-Base interactions energy: -390.889 where: short stacking energy: -148.513 Base-Backbone interact. energy: -1.958 local terms energy: -147.936207 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -42.926 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: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -558.446007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.446007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.869651 (E_RNA) where: Base-Base interactions energy: -412.065 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.001 local terms energy: -146.803685 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -48.307 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: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -541.939305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.939305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.093225 (E_RNA) where: Base-Base interactions energy: -396.610 where: short stacking energy: -149.161 Base-Backbone interact. energy: 0.011 local terms energy: -145.494253 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -46.045 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: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -513.376239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.376239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.892275 (E_RNA) where: Base-Base interactions energy: -369.636 where: short stacking energy: -145.910 Base-Backbone interact. energy: 0.064 local terms energy: -145.319400 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 1.516 (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: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -502.200969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.200969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.413754 (E_RNA) where: Base-Base interactions energy: -368.400 where: short stacking energy: -139.119 Base-Backbone interact. energy: 1.616 local terms energy: -139.629233 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -510.758847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.758847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.712992 (E_RNA) where: Base-Base interactions energy: -367.681 where: short stacking energy: -135.057 Base-Backbone interact. energy: -0.825 local terms energy: -144.207712 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -394.564099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.564099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.163383 (E_RNA) where: Base-Base interactions energy: -288.821 where: short stacking energy: -94.373 Base-Backbone interact. energy: 1.257 local terms energy: -111.599587 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -582.344283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.344283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.446938 (E_RNA) where: Base-Base interactions energy: -423.100 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.002 local terms energy: -159.345457 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -49.632 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: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -577.629099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.629099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.653756 (E_RNA) where: Base-Base interactions energy: -425.753 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.001 local terms energy: -151.899418 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -579.526958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.526958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.020533 (E_RNA) where: Base-Base interactions energy: -411.392 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.001 local terms energy: -168.627069 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.035 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: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -569.504555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.504555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.174958 (E_RNA) where: Base-Base interactions energy: -410.916 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.124 local terms energy: -159.134551 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -530.416908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.416908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.489919 (E_RNA) where: Base-Base interactions energy: -383.048 where: short stacking energy: -147.619 Base-Backbone interact. energy: 1.080 local terms energy: -149.522150 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -41.692 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: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -512.317189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.317189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.648428 (E_RNA) where: Base-Base interactions energy: -372.490 where: short stacking energy: -136.565 Base-Backbone interact. energy: -0.614 local terms energy: -142.544547 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -537.004060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.004060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.229472 (E_RNA) where: Base-Base interactions energy: -392.807 where: short stacking energy: -143.715 Base-Backbone interact. energy: -1.422 local terms energy: -143.568886 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -498.505194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.505194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.727315 (E_RNA) where: Base-Base interactions energy: -361.571 where: short stacking energy: -138.990 Base-Backbone interact. energy: 0.708 local terms energy: -141.164848 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -499.162996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.162996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.758543 (E_RNA) where: Base-Base interactions energy: -372.607 where: short stacking energy: -141.903 Base-Backbone interact. energy: -0.964 local terms energy: -126.187299 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -41.110 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: 81 Temperature: 1.350000 Total energy: -406.473327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.473327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.228640 (E_RNA) where: Base-Base interactions energy: -296.807 where: short stacking energy: -106.673 Base-Backbone interact. energy: 1.020 local terms energy: -116.441908 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 5.755 (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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -595.005742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.005742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.116407 (E_RNA) where: Base-Base interactions energy: -428.146 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.000 local terms energy: -166.969558 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -581.787191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.787191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.067713 (E_RNA) where: Base-Base interactions energy: -423.653 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.010 local terms energy: -158.404364 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -52.056 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: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -576.994355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.994355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.250504 (E_RNA) where: Base-Base interactions energy: -421.073 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.128 local terms energy: -156.049428 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -46.893 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: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -569.438840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.438840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.895777 (E_RNA) where: Base-Base interactions energy: -415.377 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.043 local terms energy: -155.862535 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -528.046636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.046636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.244433 (E_RNA) where: Base-Base interactions energy: -388.830 where: short stacking energy: -135.147 Base-Backbone interact. energy: 0.742 local terms energy: -140.156760 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -39.732 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: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -511.101377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.101377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.806668 (E_RNA) where: Base-Base interactions energy: -391.066 where: short stacking energy: -146.325 Base-Backbone interact. energy: 2.928 local terms energy: -123.667967 where: bonds (distance) C4'-P energy: -10.569 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -39.123 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: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -531.972687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.972687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.236345 (E_RNA) where: Base-Base interactions energy: -391.090 where: short stacking energy: -146.445 Base-Backbone interact. energy: -0.276 local terms energy: -142.457234 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -499.679346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.679346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.101655 (E_RNA) where: Base-Base interactions energy: -374.625 where: short stacking energy: -136.941 Base-Backbone interact. energy: 1.810 local terms energy: -127.287447 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -38.978 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: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -488.653271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.653271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.101646 (E_RNA) where: Base-Base interactions energy: -377.622 where: short stacking energy: -142.813 Base-Backbone interact. energy: 4.173 local terms energy: -117.652235 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -449.119379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.119379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.079920 (E_RNA) where: Base-Base interactions energy: -350.083 where: short stacking energy: -124.870 Base-Backbone interact. energy: 0.632 local terms energy: -101.628871 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -598.017058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.017058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.101346 (E_RNA) where: Base-Base interactions energy: -432.149 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.175 local terms energy: -165.777396 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -50.616 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: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -582.261900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.261900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.363958 (E_RNA) where: Base-Base interactions energy: -427.214 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.081 local terms energy: -155.068847 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -580.648751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.648751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.784656 (E_RNA) where: Base-Base interactions energy: -424.448 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.001 local terms energy: -156.335783 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -50.613 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: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -577.624397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.624397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.844755 (E_RNA) where: Base-Base interactions energy: -422.071 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.003 local terms energy: -155.969897 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -527.878493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.878493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.400466 (E_RNA) where: Base-Base interactions energy: -391.262 where: short stacking energy: -144.117 Base-Backbone interact. energy: 0.286 local terms energy: -137.424772 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -39.898 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: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -527.129224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.129224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.369079 (E_RNA) where: Base-Base interactions energy: -391.709 where: short stacking energy: -149.341 Base-Backbone interact. energy: -0.138 local terms energy: -143.031097 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -504.383212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.383212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.885948 (E_RNA) where: Base-Base interactions energy: -378.373 where: short stacking energy: -135.222 Base-Backbone interact. energy: -0.463 local terms energy: -128.049610 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 2.503 (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: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -509.252104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.252104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.489793 (E_RNA) where: Base-Base interactions energy: -368.337 where: short stacking energy: -137.700 Base-Backbone interact. energy: 0.879 local terms energy: -143.031321 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -37.611 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: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -491.971686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.971686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.726535 (E_RNA) where: Base-Base interactions energy: -366.365 where: short stacking energy: -134.760 Base-Backbone interact. energy: 0.474 local terms energy: -126.834875 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -38.767 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: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -474.172680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.172680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.105879 (E_RNA) where: Base-Base interactions energy: -355.608 where: short stacking energy: -122.738 Base-Backbone interact. energy: 1.390 local terms energy: -120.888544 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -34.352 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: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -590.510430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.510430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.612666 (E_RNA) where: Base-Base interactions energy: -427.881 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.002 local terms energy: -162.730109 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -585.111679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.111679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.598000 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.001 local terms energy: -165.265621 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -50.443 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: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -577.530158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.530158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.902962 (E_RNA) where: Base-Base interactions energy: -415.853 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.239 local terms energy: -161.811438 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -48.665 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: 84 Temperature: 1.050000 Total energy: -560.595700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.595700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.833383 (E_RNA) where: Base-Base interactions energy: -407.945 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.002 local terms energy: -152.885931 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -50.641 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: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -533.871898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.871898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.427417 (E_RNA) where: Base-Base interactions energy: -404.507 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.338 local terms energy: -133.503480 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.921 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -519.159184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.159184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.467128 (E_RNA) where: Base-Base interactions energy: -381.864 where: short stacking energy: -141.226 Base-Backbone interact. energy: 0.087 local terms energy: -137.690423 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -521.296221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.296221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.175123 (E_RNA) where: Base-Base interactions energy: -388.120 where: short stacking energy: -143.084 Base-Backbone interact. energy: 0.491 local terms energy: -134.545908 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -39.769 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: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -496.676316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.676316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.746399 (E_RNA) where: Base-Base interactions energy: -363.537 where: short stacking energy: -135.779 Base-Backbone interact. energy: -0.121 local terms energy: -135.088792 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -40.395 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: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -446.114549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.114549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.519440 (E_RNA) where: Base-Base interactions energy: -339.780 where: short stacking energy: -115.908 Base-Backbone interact. energy: 0.812 local terms energy: -108.551094 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -34.080 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: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -467.857901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.857901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.092881 (E_RNA) where: Base-Base interactions energy: -346.999 where: short stacking energy: -125.061 Base-Backbone interact. energy: -0.525 local terms energy: -125.075395 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -591.665670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.665670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.009520 (E_RNA) where: Base-Base interactions energy: -433.064 where: short stacking energy: -171.587 Base-Backbone interact. energy: -0.001 local terms energy: -158.944562 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -49.854 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: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -593.419960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.419960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537468 (E_RNA) where: Base-Base interactions energy: -434.509 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.126 local terms energy: -158.903036 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -51.253 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: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -577.109806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.109806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.292137 (E_RNA) where: Base-Base interactions energy: -427.149 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.002 local terms energy: -150.141904 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -48.684 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: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -565.539824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.539824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.905675 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.002 local terms energy: -146.051493 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -48.274 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: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -528.967843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.967843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.723106 (E_RNA) where: Base-Base interactions energy: -391.155 where: short stacking energy: -149.656 Base-Backbone interact. energy: -0.406 local terms energy: -139.955456 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -521.852739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.852739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.674481 (E_RNA) where: Base-Base interactions energy: -386.968 where: short stacking energy: -145.771 Base-Backbone interact. energy: 0.778 local terms energy: -136.483783 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -40.474 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: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -506.217390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.217390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.121185 (E_RNA) where: Base-Base interactions energy: -372.466 where: short stacking energy: -140.722 Base-Backbone interact. energy: -0.228 local terms energy: -136.426266 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -492.733244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.733244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.775631 (E_RNA) where: Base-Base interactions energy: -371.206 where: short stacking energy: -140.566 Base-Backbone interact. energy: 9.247 local terms energy: -131.816344 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -39.534 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: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -471.813857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.813857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.733688 (E_RNA) where: Base-Base interactions energy: -348.638 where: short stacking energy: -124.583 Base-Backbone interact. energy: 0.103 local terms energy: -124.198674 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -35.173 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: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -486.236378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.236378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.148152 (E_RNA) where: Base-Base interactions energy: -357.559 where: short stacking energy: -136.417 Base-Backbone interact. energy: -0.778 local terms energy: -130.811292 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -591.276408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.276408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.598226 (E_RNA) where: Base-Base interactions energy: -425.027 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.000 local terms energy: -166.571330 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -50.885 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: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -587.374419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.374419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.566050 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.001 local terms energy: -163.722486 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.228 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: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -569.170262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.170262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.660270 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.001 local terms energy: -152.064217 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -577.321907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.321907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.421452 (E_RNA) where: Base-Base interactions energy: -415.092 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.289 local terms energy: -162.040562 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -530.551225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.551225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.120543 (E_RNA) where: Base-Base interactions energy: -396.845 where: short stacking energy: -146.972 Base-Backbone interact. energy: -0.303 local terms energy: -137.214021 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -519.514623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.514623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.237063 (E_RNA) where: Base-Base interactions energy: -381.627 where: short stacking energy: -143.207 Base-Backbone interact. energy: 0.579 local terms energy: -139.189094 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -38.600 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: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -515.794740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.794740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.508367 (E_RNA) where: Base-Base interactions energy: -383.063 where: short stacking energy: -139.633 Base-Backbone interact. energy: 0.180 local terms energy: -133.625141 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -42.186 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: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -502.728302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.728302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.542479 (E_RNA) where: Base-Base interactions energy: -366.318 where: short stacking energy: -137.258 Base-Backbone interact. energy: -1.049 local terms energy: -136.175096 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -42.054 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: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -508.623847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.623847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.819422 (E_RNA) where: Base-Base interactions energy: -381.395 where: short stacking energy: -147.423 Base-Backbone interact. energy: -0.333 local terms energy: -128.091666 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -41.526 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: 86 Temperature: 1.350000 Total energy: -459.800029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.800029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.433986 (E_RNA) where: Base-Base interactions energy: -345.225 where: short stacking energy: -123.067 Base-Backbone interact. energy: -1.408 local terms energy: -116.801389 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 3.634 (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: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -593.163908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.163908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.483596 (E_RNA) where: Base-Base interactions energy: -425.883 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.243 local terms energy: -167.357853 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -49.812 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: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -579.554057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.554057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.670364 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.002 local terms energy: -152.656839 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -566.683432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.683432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.106699 (E_RNA) where: Base-Base interactions energy: -411.242 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.280 local terms energy: -155.584881 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -543.080929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.080929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.525998 (E_RNA) where: Base-Base interactions energy: -399.872 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.387 local terms energy: -143.266812 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -46.932 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: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -562.954287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.954287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.563794 (E_RNA) where: Base-Base interactions energy: -404.700 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.002 local terms energy: -158.862170 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -48.443 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: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -526.190551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.190551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.890963 (E_RNA) where: Base-Base interactions energy: -386.958 where: short stacking energy: -150.124 Base-Backbone interact. energy: 3.507 local terms energy: -143.439991 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -42.768 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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -500.399692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.399692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.645024 (E_RNA) where: Base-Base interactions energy: -364.311 where: short stacking energy: -134.969 Base-Backbone interact. energy: -1.215 local terms energy: -137.119042 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -41.579 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: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -484.330941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.330941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.384207 (E_RNA) where: Base-Base interactions energy: -359.233 where: short stacking energy: -126.022 Base-Backbone interact. energy: -0.695 local terms energy: -126.456615 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -490.458777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.458777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.453337 (E_RNA) where: Base-Base interactions energy: -362.257 where: short stacking energy: -133.896 Base-Backbone interact. energy: 1.248 local terms energy: -132.444992 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -39.187 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: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -475.512007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.512007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.243489 (E_RNA) where: Base-Base interactions energy: -352.515 where: short stacking energy: -130.925 Base-Backbone interact. energy: 1.781 local terms energy: -126.510113 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -586.020370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.020370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.250728 (E_RNA) where: Base-Base interactions energy: -419.631 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.001 local terms energy: -166.619372 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -50.180 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: 88 Temperature: 0.950000 Total energy: -583.163199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.163199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.513911 (E_RNA) where: Base-Base interactions energy: -424.620 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.002 local terms energy: -158.892279 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -579.438724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.438724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.697445 (E_RNA) where: Base-Base interactions energy: -426.060 where: short stacking energy: -167.162 Base-Backbone interact. energy: 0.338 local terms energy: -153.975519 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -51.517 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: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -549.162535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.162535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.824772 (E_RNA) where: Base-Base interactions energy: -407.143 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.138 local terms energy: -145.748902 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -568.486222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.486222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.011586 (E_RNA) where: Base-Base interactions energy: -410.413 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.019 local terms energy: -158.578833 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -50.975 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: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -524.729384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.729384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.576382 (E_RNA) where: Base-Base interactions energy: -384.391 where: short stacking energy: -143.954 Base-Backbone interact. energy: 0.265 local terms energy: -141.450304 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -42.162 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: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -498.847791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.847791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.192517 (E_RNA) where: Base-Base interactions energy: -363.424 where: short stacking energy: -130.103 Base-Backbone interact. energy: 0.314 local terms energy: -138.082393 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -480.432606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.432606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.711818 (E_RNA) where: Base-Base interactions energy: -354.188 where: short stacking energy: -126.197 Base-Backbone interact. energy: 1.187 local terms energy: -130.710504 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 3.279 (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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -497.507298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.507298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.634329 (E_RNA) where: Base-Base interactions energy: -369.857 where: short stacking energy: -136.775 Base-Backbone interact. energy: -0.477 local terms energy: -128.299871 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -493.643523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.643523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.293759 (E_RNA) where: Base-Base interactions energy: -358.659 where: short stacking energy: -132.006 Base-Backbone interact. energy: 1.796 local terms energy: -138.430053 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -591.163736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.163736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.277897 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.002 local terms energy: -159.755567 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -592.260491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.260491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.649051 (E_RNA) where: Base-Base interactions energy: -427.529 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.001 local terms energy: -165.118844 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -49.105 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: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -567.456404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.456404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.803540 (E_RNA) where: Base-Base interactions energy: -415.341 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.295 local terms energy: -152.166982 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -48.897 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: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -580.078959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.078959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.111417 (E_RNA) where: Base-Base interactions energy: -428.893 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.010 local terms energy: -151.208523 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.032 (S_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: 89 Temperature: 1.100000 Total energy: -551.790970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.790970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.326561 (E_RNA) where: Base-Base interactions energy: -401.514 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.375 local terms energy: -150.523576 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -511.287077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.287077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.452108 (E_RNA) where: Base-Base interactions energy: -383.450 where: short stacking energy: -137.473 Base-Backbone interact. energy: 1.521 local terms energy: -130.523220 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -39.164 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: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -531.836915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.836915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.295598 (E_RNA) where: Base-Base interactions energy: -385.846 where: short stacking energy: -141.559 Base-Backbone interact. energy: 1.706 local terms energy: -149.155720 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -41.829 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: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -508.766892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.766892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.549362 (E_RNA) where: Base-Base interactions energy: -379.663 where: short stacking energy: -140.496 Base-Backbone interact. energy: 3.043 local terms energy: -132.930084 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -38.710 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: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -461.959166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.959166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.214585 (E_RNA) where: Base-Base interactions energy: -338.361 where: short stacking energy: -121.758 Base-Backbone interact. energy: -0.151 local terms energy: -125.702373 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -497.841089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.841089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.236218 (E_RNA) where: Base-Base interactions energy: -370.982 where: short stacking energy: -135.619 Base-Backbone interact. energy: -0.858 local terms energy: -126.396341 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -39.025 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: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -590.808928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.808928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.035856 (E_RNA) where: Base-Base interactions energy: -426.823 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.003 local terms energy: -164.210087 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -50.806 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: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -590.786028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.786028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.121142 (E_RNA) where: Base-Base interactions energy: -429.403 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.168 local terms energy: -161.550063 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -51.548 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: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -578.757776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.757776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.811946 (E_RNA) where: Base-Base interactions energy: -413.500 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.002 local terms energy: -165.309953 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. 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: -574.105508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.105508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.474684 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.001 local terms energy: -157.969130 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -47.881 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: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -553.121746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.121746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.546756 (E_RNA) where: Base-Base interactions energy: -409.430 where: short stacking energy: -156.338 Base-Backbone interact. energy: -0.061 local terms energy: -144.055230 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -46.386 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: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -512.157090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.157090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.917619 (E_RNA) where: Base-Base interactions energy: -378.765 where: short stacking energy: -140.012 Base-Backbone interact. energy: 0.182 local terms energy: -134.334523 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -38.385 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: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -507.336762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.336762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.476978 (E_RNA) where: Base-Base interactions energy: -367.224 where: short stacking energy: -140.348 Base-Backbone interact. energy: -1.497 local terms energy: -140.755980 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -516.037219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.037219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.266305 (E_RNA) where: Base-Base interactions energy: -388.551 where: short stacking energy: -143.522 Base-Backbone interact. energy: -0.066 local terms energy: -128.649449 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -41.087 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: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -495.552329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.552329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.235969 (E_RNA) where: Base-Base interactions energy: -362.955 where: short stacking energy: -131.138 Base-Backbone interact. energy: -0.358 local terms energy: -134.923514 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -40.836 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: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -470.307934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.307934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.911470 (E_RNA) where: Base-Base interactions energy: -348.067 where: short stacking energy: -133.481 Base-Backbone interact. energy: 1.142 local terms energy: -124.986503 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -39.224 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: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -594.504710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.504710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.882708 (E_RNA) where: Base-Base interactions energy: -424.301 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.005 local terms energy: -170.576922 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -52.578 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: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -582.953628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.953628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.028990 (E_RNA) where: Base-Base interactions energy: -424.089 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.301 local terms energy: -158.639761 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -580.977527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.977527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.375912 (E_RNA) where: Base-Base interactions energy: -418.655 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.001 local terms energy: -162.719267 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -49.629 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: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -553.214064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.214064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.405524 (E_RNA) where: Base-Base interactions energy: -403.327 where: short stacking energy: -150.646 Base-Backbone interact. energy: 1.665 local terms energy: -152.327495 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -563.309749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.309749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.438054 (E_RNA) where: Base-Base interactions energy: -411.938 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.042 local terms energy: -151.458421 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -513.303523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.303523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.065412 (E_RNA) where: Base-Base interactions energy: -380.949 where: short stacking energy: -135.414 Base-Backbone interact. energy: 7.931 local terms energy: -141.047436 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -36.928 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: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -507.456554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.456554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.414068 (E_RNA) where: Base-Base interactions energy: -381.762 where: short stacking energy: -133.567 Base-Backbone interact. energy: -0.117 local terms energy: -128.535853 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -529.622145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.622145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.933594 (E_RNA) where: Base-Base interactions energy: -396.976 where: short stacking energy: -144.826 Base-Backbone interact. energy: 2.521 local terms energy: -135.478737 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -44.382 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: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -474.203340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.203340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.527190 (E_RNA) where: Base-Base interactions energy: -350.144 where: short stacking energy: -126.231 Base-Backbone interact. energy: 0.109 local terms energy: -126.492739 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -38.087 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: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -468.243321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.243321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.411068 (E_RNA) where: Base-Base interactions energy: -345.147 where: short stacking energy: -130.403 Base-Backbone interact. energy: 0.048 local terms energy: -124.311857 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -38.915 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: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -592.993432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.993432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.367737 (E_RNA) where: Base-Base interactions energy: -420.545 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.631 local terms energy: -172.191306 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -50.886 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: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -593.085116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.085116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368846 (E_RNA) where: Base-Base interactions energy: -425.491 where: short stacking energy: -161.709 Base-Backbone interact. energy: 0.493 local terms energy: -168.370826 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -52.966 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -577.741531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.741531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.395481 (E_RNA) where: Base-Base interactions energy: -421.717 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.001 local terms energy: -156.677257 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -554.666085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.666085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.840577 (E_RNA) where: Base-Base interactions energy: -409.687 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.001 local terms energy: -145.152242 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.174 (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: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -571.594666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.594666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.771307 (E_RNA) where: Base-Base interactions energy: -413.232 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.003 local terms energy: -158.536818 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -524.858628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.858628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.788228 (E_RNA) where: Base-Base interactions energy: -393.548 where: short stacking energy: -136.600 Base-Backbone interact. energy: 1.314 local terms energy: -134.553408 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -536.874853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.874853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.260581 (E_RNA) where: Base-Base interactions energy: -400.958 where: short stacking energy: -149.996 Base-Backbone interact. energy: 0.142 local terms energy: -136.444610 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -42.052 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: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -502.239141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.239141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.066506 (E_RNA) where: Base-Base interactions energy: -375.429 where: short stacking energy: -135.143 Base-Backbone interact. energy: -0.278 local terms energy: -129.360003 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -465.947400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.947400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.066930 (E_RNA) where: Base-Base interactions energy: -343.619 where: short stacking energy: -129.108 Base-Backbone interact. energy: -0.097 local terms energy: -124.350255 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -34.767 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: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -468.874126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.874126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.245671 (E_RNA) where: Base-Base interactions energy: -359.285 where: short stacking energy: -135.173 Base-Backbone interact. energy: 0.709 local terms energy: -114.670280 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -591.824541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.824541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.002881 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.001 local terms energy: -159.596951 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -586.397555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.397555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.863549 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.212 local terms energy: -160.369256 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -50.018 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: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -583.199845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.199845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.463707 (E_RNA) where: Base-Base interactions energy: -423.921 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.002 local terms energy: -159.541003 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -50.122 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: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -571.349990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.349990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.733664 (E_RNA) where: Base-Base interactions energy: -412.527 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.001 local terms energy: -159.206189 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -49.512 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: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -550.602417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.602417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.682544 (E_RNA) where: Base-Base interactions energy: -408.522 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.002 local terms energy: -143.525009 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -539.526611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.526611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.185875 (E_RNA) where: Base-Base interactions energy: -398.543 where: short stacking energy: -147.409 Base-Backbone interact. energy: 2.374 local terms energy: -144.016821 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -40.393 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: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -529.845615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.845615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.099509 (E_RNA) where: Base-Base interactions energy: -390.163 where: short stacking energy: -142.056 Base-Backbone interact. energy: 3.455 local terms energy: -143.392020 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -41.681 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: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -490.761141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.761141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.963399 (E_RNA) where: Base-Base interactions energy: -365.971 where: short stacking energy: -140.702 Base-Backbone interact. energy: 0.257 local terms energy: -127.249921 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -474.206027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.206027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.245088 (E_RNA) where: Base-Base interactions energy: -353.184 where: short stacking energy: -133.503 Base-Backbone interact. energy: 0.760 local terms energy: -123.836795 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -484.618424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.618424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.391121 (E_RNA) where: Base-Base interactions energy: -363.782 where: short stacking energy: -135.386 Base-Backbone interact. energy: 0.689 local terms energy: -123.298361 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -40.442 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: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -600.443561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.443561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.746981 (E_RNA) where: Base-Base interactions energy: -425.973 where: short stacking energy: -162.649 Base-Backbone interact. energy: 0.145 local terms energy: -174.919663 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -580.681800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.681800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899408 (E_RNA) where: Base-Base interactions energy: -418.810 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.001 local terms energy: -162.088572 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -574.445127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.445127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.972963 (E_RNA) where: Base-Base interactions energy: -412.297 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.005 local terms energy: -162.670861 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -568.747529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.747529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.110399 (E_RNA) where: Base-Base interactions energy: -416.366 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.001 local terms energy: -152.743545 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -47.743 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -556.202765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.202765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.442735 (E_RNA) where: Base-Base interactions energy: -413.822 where: short stacking energy: -149.874 Base-Backbone interact. energy: 0.247 local terms energy: -143.159937 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -524.964752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.964752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.566094 (E_RNA) where: Base-Base interactions energy: -386.120 where: short stacking energy: -140.165 Base-Backbone interact. energy: 0.470 local terms energy: -139.916279 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -40.285 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: 94 Temperature: 1.200000 Total energy: -507.416710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.416710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.774706 (E_RNA) where: Base-Base interactions energy: -382.008 where: short stacking energy: -136.997 Base-Backbone interact. energy: -0.137 local terms energy: -125.629749 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -38.268 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: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -493.332198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.332198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.614890 (E_RNA) where: Base-Base interactions energy: -365.598 where: short stacking energy: -138.417 Base-Backbone interact. energy: 1.644 local terms energy: -131.660289 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -37.265 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: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -494.881291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.881291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.676205 (E_RNA) where: Base-Base interactions energy: -364.636 where: short stacking energy: -128.841 Base-Backbone interact. energy: -0.135 local terms energy: -130.905805 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -40.255 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: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -442.628081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.628081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.778966 (E_RNA) where: Base-Base interactions energy: -331.777 where: short stacking energy: -122.211 Base-Backbone interact. energy: -0.878 local terms energy: -118.124123 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 8.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -586.721059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.721059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.145275 (E_RNA) where: Base-Base interactions energy: -420.680 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.122 local terms energy: -166.343210 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -573.450320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.450320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.840734 (E_RNA) where: Base-Base interactions energy: -417.270 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.001 local terms energy: -156.569482 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -48.563 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: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -583.212505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.212505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.712387 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.009 local terms energy: -162.358030 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -52.664 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: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -553.584001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.868814 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -154.005 Base-Backbone interact. energy: -0.041 local terms energy: -148.877362 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -45.794 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: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -572.479069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.479069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.675538 (E_RNA) where: Base-Base interactions energy: -418.457 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.017 local terms energy: -154.201024 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -48.502 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: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -516.637600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.637600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.937751 (E_RNA) where: Base-Base interactions energy: -381.180 where: short stacking energy: -145.151 Base-Backbone interact. energy: 1.267 local terms energy: -138.025300 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -41.220 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: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -533.812428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.812428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.139768 (E_RNA) where: Base-Base interactions energy: -401.924 where: short stacking energy: -147.991 Base-Backbone interact. energy: 3.151 local terms energy: -136.366620 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -44.335 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: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -494.271897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.271897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.459261 (E_RNA) where: Base-Base interactions energy: -366.558 where: short stacking energy: -143.261 Base-Backbone interact. energy: -0.068 local terms energy: -131.832851 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 4.187 (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: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -472.041603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.041603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.913668 (E_RNA) where: Base-Base interactions energy: -348.669 where: short stacking energy: -127.008 Base-Backbone interact. energy: 0.070 local terms energy: -130.314460 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 6.872 (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: 95 Temperature: 1.350000 Total energy: -462.725085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.725085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.322631 (E_RNA) where: Base-Base interactions energy: -340.143 where: short stacking energy: -126.194 Base-Backbone interact. energy: -0.392 local terms energy: -125.787379 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -591.254800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.254800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.435298 (E_RNA) where: Base-Base interactions energy: -435.335 where: short stacking energy: -170.986 Base-Backbone interact. energy: -0.001 local terms energy: -156.099228 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -49.156 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: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -586.767914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.767914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.132488 (E_RNA) where: Base-Base interactions energy: -416.487 where: short stacking energy: -162.049 Base-Backbone interact. energy: 0.118 local terms energy: -170.763256 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -557.049235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.049235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.289754 (E_RNA) where: Base-Base interactions energy: -397.733 where: short stacking energy: -146.370 Base-Backbone interact. energy: -0.061 local terms energy: -160.495591 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -45.053 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: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -574.913557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.913557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.165204 (E_RNA) where: Base-Base interactions energy: -416.274 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.003 local terms energy: -158.888276 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -562.781042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.781042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.939302 (E_RNA) where: Base-Base interactions energy: -414.695 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.005 local terms energy: -148.239178 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -48.297 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: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -512.236607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.236607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.579213 (E_RNA) where: Base-Base interactions energy: -375.335 where: short stacking energy: -132.506 Base-Backbone interact. energy: -1.424 local terms energy: -136.819598 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -37.658 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: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -534.455494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.455494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.542961 (E_RNA) where: Base-Base interactions energy: -384.986 where: short stacking energy: -147.798 Base-Backbone interact. energy: -0.202 local terms energy: -150.354993 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -39.901 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: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -503.034501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.034501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.564659 (E_RNA) where: Base-Base interactions energy: -356.720 where: short stacking energy: -128.200 Base-Backbone interact. energy: -0.705 local terms energy: -147.139610 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -38.675 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: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -467.096628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.096628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.781917 (E_RNA) where: Base-Base interactions energy: -342.646 where: short stacking energy: -122.672 Base-Backbone interact. energy: -0.448 local terms energy: -126.687491 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -493.277442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.277442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.857327 (E_RNA) where: Base-Base interactions energy: -363.618 where: short stacking energy: -130.569 Base-Backbone interact. energy: 3.654 local terms energy: -134.892617 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -37.149 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: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -581.448925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.448925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.000280 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.291 local terms energy: -153.394588 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -51.023 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: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -585.961299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.961299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.124089 (E_RNA) where: Base-Base interactions energy: -422.645 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.131 local terms energy: -163.348902 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.163 (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: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -588.134761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.134761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.479344 (E_RNA) where: Base-Base interactions energy: -428.389 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.001 local terms energy: -160.089402 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -50.552 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: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -569.600397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.600397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.911617 (E_RNA) where: Base-Base interactions energy: -418.485 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.002 local terms energy: -151.424887 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -569.723010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.723010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.120714 (E_RNA) where: Base-Base interactions energy: -421.201 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.003 local terms energy: -148.916514 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -47.873 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: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -548.973448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.973448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.295914 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -147.032 Base-Backbone interact. energy: 0.834 local terms energy: -144.453231 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -41.626 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: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -508.896104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.896104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.808156 (E_RNA) where: Base-Base interactions energy: -366.196 where: short stacking energy: -139.641 Base-Backbone interact. energy: 2.177 local terms energy: -145.789241 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -38.499 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: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -487.117333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.117333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.698734 (E_RNA) where: Base-Base interactions energy: -362.584 where: short stacking energy: -131.390 Base-Backbone interact. energy: -0.204 local terms energy: -124.910714 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -38.023 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: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -492.438087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.438087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.231205 (E_RNA) where: Base-Base interactions energy: -361.936 where: short stacking energy: -133.074 Base-Backbone interact. energy: 3.064 local terms energy: -134.359383 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -38.814 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: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -482.593045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.593045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.361276 (E_RNA) where: Base-Base interactions energy: -353.029 where: short stacking energy: -125.834 Base-Backbone interact. energy: -0.883 local terms energy: -129.448690 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -35.449 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: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -581.631037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.631037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.812145 (E_RNA) where: Base-Base interactions energy: -421.460 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.010 local terms energy: -160.342254 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -46.637 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: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -582.448512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.448512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.051777 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.123 local terms energy: -161.426750 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -50.243 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: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -577.272715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.272715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.490759 (E_RNA) where: Base-Base interactions energy: -417.797 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.001 local terms energy: -159.692838 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -576.378736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.378736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.795108 (E_RNA) where: Base-Base interactions energy: -420.153 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.001 local terms energy: -156.640971 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -50.749 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: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -567.744914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.744914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.361791 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.281 local terms energy: -156.237954 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -50.809 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: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -533.089173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.089173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.727114 (E_RNA) where: Base-Base interactions energy: -391.109 where: short stacking energy: -141.676 Base-Backbone interact. energy: 0.955 local terms energy: -143.573411 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -41.262 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: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -515.596002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.596002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.901851 (E_RNA) where: Base-Base interactions energy: -383.532 where: short stacking energy: -144.912 Base-Backbone interact. energy: 0.764 local terms energy: -134.133731 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -39.216 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: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -476.556629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.556629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.244837 (E_RNA) where: Base-Base interactions energy: -346.437 where: short stacking energy: -127.814 Base-Backbone interact. energy: -0.179 local terms energy: -133.629203 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -493.680102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.680102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.394773 (E_RNA) where: Base-Base interactions energy: -360.621 where: short stacking energy: -133.024 Base-Backbone interact. energy: -0.960 local terms energy: -133.813917 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -40.039 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: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -490.801207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.801207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.397229 (E_RNA) where: Base-Base interactions energy: -363.396 where: short stacking energy: -137.758 Base-Backbone interact. energy: 3.824 local terms energy: -131.824696 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -40.358 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: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -585.537024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.537024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.742388 (E_RNA) where: Base-Base interactions energy: -424.837 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.001 local terms energy: -160.904544 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -48.238 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: 99 Temperature: 0.950000 Total energy: -578.273049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.273049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.439179 (E_RNA) where: Base-Base interactions energy: -424.746 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.002 local terms energy: -153.691465 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -579.981074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.981074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.551108 (E_RNA) where: Base-Base interactions energy: -421.423 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.079 local terms energy: -159.049446 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -51.182 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: 99 Temperature: 1.050000 Total energy: -575.169806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.169806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.272386 (E_RNA) where: Base-Base interactions energy: -416.476 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.001 local terms energy: -158.795693 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -49.363 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: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -568.002418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.002418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.202965 (E_RNA) where: Base-Base interactions energy: -422.897 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.002 local terms energy: -145.303991 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -50.495 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: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -524.681995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.681995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.251790 (E_RNA) where: Base-Base interactions energy: -383.175 where: short stacking energy: -135.391 Base-Backbone interact. energy: 0.436 local terms energy: -142.512790 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -40.888 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: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -532.355817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.355817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.395370 (E_RNA) where: Base-Base interactions energy: -393.577 where: short stacking energy: -148.848 Base-Backbone interact. energy: 2.072 local terms energy: -141.889998 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -41.625 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: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -502.210415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.210415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.710559 (E_RNA) where: Base-Base interactions energy: -364.941 where: short stacking energy: -131.421 Base-Backbone interact. energy: -0.637 local terms energy: -137.132899 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -37.043 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: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -481.521907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.521907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.215579 (E_RNA) where: Base-Base interactions energy: -358.522 where: short stacking energy: -131.230 Base-Backbone interact. energy: 1.553 local terms energy: -125.246838 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -37.828 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: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -480.075438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.075438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.528521 (E_RNA) where: Base-Base interactions energy: -357.952 where: short stacking energy: -129.803 Base-Backbone interact. energy: -0.044 local terms energy: -122.532553 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -39.488 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: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -587.120319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.120319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.535279 (E_RNA) where: Base-Base interactions energy: -421.710 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.044 local terms energy: -165.781175 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -51.130 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: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -580.096301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.096301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.652753 (E_RNA) where: Base-Base interactions energy: -419.161 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.171 local terms energy: -161.320443 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -586.609082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.609082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.801850 (E_RNA) where: Base-Base interactions energy: -425.891 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.001 local terms energy: -160.909491 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -50.798 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: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -572.882612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.882612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.037266 (E_RNA) where: Base-Base interactions energy: -417.601 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.001 local terms energy: -155.435203 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -562.277318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.277318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.645481 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.029 local terms energy: -152.242736 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -49.624 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: 100 Temperature: 1.150000 Total energy: -519.740604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.740604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.369364 (E_RNA) where: Base-Base interactions energy: -379.463 where: short stacking energy: -140.696 Base-Backbone interact. energy: 1.442 local terms energy: -144.347777 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 2.629 (S_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: 100 Temperature: 1.200000 Total energy: -523.216448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.216448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.794347 (E_RNA) where: Base-Base interactions energy: -388.943 where: short stacking energy: -144.271 Base-Backbone interact. energy: 1.961 local terms energy: -136.812431 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -40.873 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: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -492.722597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.722597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.542664 (E_RNA) where: Base-Base interactions energy: -351.611 where: short stacking energy: -133.656 Base-Backbone interact. energy: -0.503 local terms energy: -141.428743 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -38.208 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: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -476.410267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.410267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.068289 (E_RNA) where: Base-Base interactions energy: -361.346 where: short stacking energy: -132.590 Base-Backbone interact. energy: 0.684 local terms energy: -118.406236 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -39.066 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: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -484.401125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.401125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.390533 (E_RNA) where: Base-Base interactions energy: -356.982 where: short stacking energy: -136.547 Base-Backbone interact. energy: 1.097 local terms energy: -131.504807 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 2.989 (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: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -590.193569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.193569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.323875 (E_RNA) where: Base-Base interactions energy: -425.817 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.001 local terms energy: -164.506466 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -590.052333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.052333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.678685 (E_RNA) where: Base-Base interactions energy: -424.324 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.033 local terms energy: -166.321490 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -50.880 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: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -568.164209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.164209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.789772 (E_RNA) where: Base-Base interactions energy: -412.271 where: short stacking energy: -155.322 Base-Backbone interact. energy: -0.157 local terms energy: -156.361821 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -48.346 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: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -572.707075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.707075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.366193 (E_RNA) where: Base-Base interactions energy: -418.661 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.001 local terms energy: -154.704052 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -47.799 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: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -562.497763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.497763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.611931 (E_RNA) where: Base-Base interactions energy: -417.908 where: short stacking energy: -162.277 Base-Backbone interact. energy: 1.914 local terms energy: -146.617813 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -534.038861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.038861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.327940 (E_RNA) where: Base-Base interactions energy: -396.622 where: short stacking energy: -147.448 Base-Backbone interact. energy: 1.159 local terms energy: -138.864697 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -40.658 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: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -493.498935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.498935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.303371 (E_RNA) where: Base-Base interactions energy: -359.058 where: short stacking energy: -131.026 Base-Backbone interact. energy: -0.606 local terms energy: -134.639085 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -40.640 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: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -487.835740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.835740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.238468 (E_RNA) where: Base-Base interactions energy: -372.967 where: short stacking energy: -130.301 Base-Backbone interact. energy: 0.089 local terms energy: -116.360298 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -38.123 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: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -490.341615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.341615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.756350 (E_RNA) where: Base-Base interactions energy: -368.909 where: short stacking energy: -134.963 Base-Backbone interact. energy: 0.387 local terms energy: -126.233875 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -476.913277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.913277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.154490 (E_RNA) where: Base-Base interactions energy: -362.330 where: short stacking energy: -133.289 Base-Backbone interact. energy: 1.343 local terms energy: -118.402029 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -592.131619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.131619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.271514 (E_RNA) where: Base-Base interactions energy: -423.238 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.002 local terms energy: -169.031418 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -50.499 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: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -589.751707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.751707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.221252 (E_RNA) where: Base-Base interactions energy: -423.255 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.076 local terms energy: -166.890527 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -53.123 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: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -578.335582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.335582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.869901 (E_RNA) where: Base-Base interactions energy: -413.557 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.001 local terms energy: -165.312212 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -573.945324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.945324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.533934 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.007 local terms energy: -162.102848 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -562.326702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.326702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.460650 (E_RNA) where: Base-Base interactions energy: -414.665 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.002 local terms energy: -147.794216 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.134 (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: 102 Temperature: 1.150000 Total energy: -540.250887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.250887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.753447 (E_RNA) where: Base-Base interactions energy: -400.993 where: short stacking energy: -148.017 Base-Backbone interact. energy: -0.315 local terms energy: -139.445805 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -40.712 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: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -507.345466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.345466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.964416 (E_RNA) where: Base-Base interactions energy: -374.076 where: short stacking energy: -133.746 Base-Backbone interact. energy: 0.790 local terms energy: -134.678180 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -39.954 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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -499.367255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.367255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.940457 (E_RNA) where: Base-Base interactions energy: -375.847 where: short stacking energy: -138.334 Base-Backbone interact. energy: 0.636 local terms energy: -125.729937 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -40.131 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: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -490.636772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.636772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.290746 (E_RNA) where: Base-Base interactions energy: -367.237 where: short stacking energy: -139.486 Base-Backbone interact. energy: -0.639 local terms energy: -125.338812 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -479.612000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.612000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.487409 (E_RNA) where: Base-Base interactions energy: -352.617 where: short stacking energy: -129.104 Base-Backbone interact. energy: -0.048 local terms energy: -127.822859 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -40.614 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: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -588.809051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.809051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.327497 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.003 local terms energy: -162.751321 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -49.110 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: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -583.217427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.217427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.515831 (E_RNA) where: Base-Base interactions energy: -421.419 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.003 local terms energy: -162.093810 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -578.007991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.007991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.679643 (E_RNA) where: Base-Base interactions energy: -421.352 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.000 local terms energy: -157.327023 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -569.595538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.595538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.964097 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.001 local terms energy: -159.842506 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -50.241 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: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -564.491601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.491601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.613177 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.001 local terms energy: -147.059112 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.122 (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: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -529.610134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.610134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.896658 (E_RNA) where: Base-Base interactions energy: -392.700 where: short stacking energy: -141.214 Base-Backbone interact. energy: 3.805 local terms energy: -141.002087 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -42.183 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: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -515.077107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.077107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.443270 (E_RNA) where: Base-Base interactions energy: -381.926 where: short stacking energy: -142.637 Base-Backbone interact. energy: 0.746 local terms energy: -134.263082 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -39.134 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: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -485.273178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.273178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.586312 (E_RNA) where: Base-Base interactions energy: -359.560 where: short stacking energy: -133.352 Base-Backbone interact. energy: 0.605 local terms energy: -129.759003 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -501.422328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.422328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.234840 (E_RNA) where: Base-Base interactions energy: -372.464 where: short stacking energy: -138.991 Base-Backbone interact. energy: 0.620 local terms energy: -130.391481 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -39.283 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: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -475.011476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.011476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.127710 (E_RNA) where: Base-Base interactions energy: -360.707 where: short stacking energy: -131.542 Base-Backbone interact. energy: 1.826 local terms energy: -120.246105 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -37.051 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: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -593.818882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.818882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.112078 (E_RNA) where: Base-Base interactions energy: -432.160 where: short stacking energy: -171.332 Base-Backbone interact. energy: -0.002 local terms energy: -161.950763 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -51.660 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: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -586.060872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.060872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.687553 (E_RNA) where: Base-Base interactions energy: -428.321 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.004 local terms energy: -158.362421 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -49.220 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: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -583.510076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.510076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.986532 (E_RNA) where: Base-Base interactions energy: -426.657 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.006 local terms energy: -157.323919 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -565.238568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.238568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.513695 (E_RNA) where: Base-Base interactions energy: -408.479 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.000 local terms energy: -157.034593 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -48.747 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: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -567.144720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.144720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.613998 (E_RNA) where: Base-Base interactions energy: -418.170 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.004 local terms energy: -149.439350 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -50.018 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: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -544.418893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.418893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.815224 (E_RNA) where: Base-Base interactions energy: -392.949 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.083 local terms energy: -151.782362 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -44.054 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: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -491.075684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.075684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.030484 (E_RNA) where: Base-Base interactions energy: -375.795 where: short stacking energy: -140.973 Base-Backbone interact. energy: -0.685 local terms energy: -117.580979 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -500.587651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.587651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.539638 (E_RNA) where: Base-Base interactions energy: -373.730 where: short stacking energy: -140.843 Base-Backbone interact. energy: 0.586 local terms energy: -131.394962 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -492.154261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.154261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.752955 (E_RNA) where: Base-Base interactions energy: -372.468 where: short stacking energy: -135.716 Base-Backbone interact. energy: 1.213 local terms energy: -121.497881 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -38.582 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: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -487.501406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.501406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.558865 (E_RNA) where: Base-Base interactions energy: -364.570 where: short stacking energy: -143.626 Base-Backbone interact. energy: -0.292 local terms energy: -125.697182 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 3.057 (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: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -587.139108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.139108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478924 (E_RNA) where: Base-Base interactions energy: -424.868 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.036 local terms energy: -162.575358 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -51.020 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: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -585.017513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.017513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.101066 (E_RNA) where: Base-Base interactions energy: -424.348 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.122 local terms energy: -160.631499 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -47.896 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: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -574.611328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.611328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.728639 (E_RNA) where: Base-Base interactions energy: -423.067 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.013 local terms energy: -151.649360 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -572.709272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.709272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.428743 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.057 local terms energy: -154.678897 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -47.371 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: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -572.262788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.262788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.486354 (E_RNA) where: Base-Base interactions energy: -422.142 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.008 local terms energy: -150.336020 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -51.558 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: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -527.952517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.952517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.157765 (E_RNA) where: Base-Base interactions energy: -391.950 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.057 local terms energy: -136.150499 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -45.333 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: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -489.109818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.109818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.320217 (E_RNA) where: Base-Base interactions energy: -357.413 where: short stacking energy: -124.414 Base-Backbone interact. energy: -1.571 local terms energy: -134.799658 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -493.459013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.459013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.827545 (E_RNA) where: Base-Base interactions energy: -371.593 where: short stacking energy: -134.064 Base-Backbone interact. energy: -0.141 local terms energy: -126.093500 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -489.011638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.011638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.161293 (E_RNA) where: Base-Base interactions energy: -357.406 where: short stacking energy: -135.862 Base-Backbone interact. energy: -0.927 local terms energy: -133.827554 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -36.096 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: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -485.921604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.921604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.116764 (E_RNA) where: Base-Base interactions energy: -368.062 where: short stacking energy: -131.176 Base-Backbone interact. energy: 4.904 local terms energy: -127.958736 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 5.195 (S_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: 106 Temperature: 0.900000 Total energy: -591.545499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.545499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.587650 (E_RNA) where: Base-Base interactions energy: -423.171 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.002 local terms energy: -168.415401 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -583.121041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.121041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.502685 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.003 local terms energy: -160.594188 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.278 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: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -564.883155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.883155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.202701 (E_RNA) where: Base-Base interactions energy: -412.154 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.002 local terms energy: -153.046405 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -47.343 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: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -577.961072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.106437 (E_RNA) where: Base-Base interactions energy: -409.476 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.002 local terms energy: -172.235380 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.606 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -575.412398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.412398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.785267 (E_RNA) where: Base-Base interactions energy: -419.389 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.008 local terms energy: -156.387819 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -528.242830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.242830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.868208 (E_RNA) where: Base-Base interactions energy: -394.324 where: short stacking energy: -146.176 Base-Backbone interact. energy: -0.127 local terms energy: -134.417077 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -496.421373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.421373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.035079 (E_RNA) where: Base-Base interactions energy: -371.883 where: short stacking energy: -134.679 Base-Backbone interact. energy: -0.600 local terms energy: -130.551616 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 6.614 (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: 106 Temperature: 1.250000 Total energy: -485.809913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.809913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.986624 (E_RNA) where: Base-Base interactions energy: -362.698 where: short stacking energy: -135.979 Base-Backbone interact. energy: 2.378 local terms energy: -126.666762 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -38.363 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: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -507.362928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.362928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.736518 (E_RNA) where: Base-Base interactions energy: -372.617 where: short stacking energy: -137.942 Base-Backbone interact. energy: 1.777 local terms energy: -138.896626 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -468.959393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.959393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.588436 (E_RNA) where: Base-Base interactions energy: -339.211 where: short stacking energy: -124.962 Base-Backbone interact. energy: -1.013 local terms energy: -130.364490 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -34.983 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: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -591.785362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.785362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.007003 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.002 local terms energy: -162.758124 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -584.930889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.930889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.026506 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.002 local terms energy: -156.789615 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -570.726224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.726224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.786515 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.022 local terms energy: -154.326160 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -576.879290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.879290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.266994 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.001 local terms energy: -155.120147 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -50.111 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: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -567.184414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.184414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.046037 (E_RNA) where: Base-Base interactions energy: -412.748 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.001 local terms energy: -156.493020 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -536.542216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.542216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.454852 (E_RNA) where: Base-Base interactions energy: -390.450 where: short stacking energy: -150.622 Base-Backbone interact. energy: -0.086 local terms energy: -146.918516 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -496.912173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.912173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.730817 (E_RNA) where: Base-Base interactions energy: -357.902 where: short stacking energy: -128.787 Base-Backbone interact. energy: 1.055 local terms energy: -141.884051 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -41.809 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: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -505.456693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.456693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.513506 (E_RNA) where: Base-Base interactions energy: -374.895 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.591 local terms energy: -131.027554 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -42.756 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: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -465.600803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.600803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.950973 (E_RNA) where: Base-Base interactions energy: -347.302 where: short stacking energy: -127.629 Base-Backbone interact. energy: -0.463 local terms energy: -123.186113 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -468.454350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.454350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.831769 (E_RNA) where: Base-Base interactions energy: -333.804 where: short stacking energy: -129.545 Base-Backbone interact. energy: 0.419 local terms energy: -137.446501 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -593.689491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.689491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.094614 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.001 local terms energy: -161.833699 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -48.331 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: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -585.236573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.236573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.273546 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.001 local terms energy: -159.480665 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -578.452698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.452698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.898050 (E_RNA) where: Base-Base interactions energy: -417.797 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.001 local terms energy: -161.099910 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.236 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: 108 Temperature: 1.050000 Total energy: -564.687835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.687835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.025869 (E_RNA) where: Base-Base interactions energy: -409.421 where: short stacking energy: -160.500 Base-Backbone interact. energy: 0.067 local terms energy: -155.672595 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -47.566 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: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -536.788757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.788757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.319165 (E_RNA) where: Base-Base interactions energy: -397.170 where: short stacking energy: -146.149 Base-Backbone interact. energy: -0.206 local terms energy: -139.942876 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -42.990 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: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -560.423960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.423960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.626177 (E_RNA) where: Base-Base interactions energy: -415.907 where: short stacking energy: -155.682 Base-Backbone interact. energy: -0.003 local terms energy: -144.715758 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -519.018261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.018261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.905492 (E_RNA) where: Base-Base interactions energy: -379.830 where: short stacking energy: -141.002 Base-Backbone interact. energy: 0.059 local terms energy: -140.133761 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -42.570 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: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -489.073360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.073360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.875869 (E_RNA) where: Base-Base interactions energy: -358.586 where: short stacking energy: -135.149 Base-Backbone interact. energy: -0.833 local terms energy: -131.540946 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -477.325228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.325228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.583002 (E_RNA) where: Base-Base interactions energy: -350.209 where: short stacking energy: -131.396 Base-Backbone interact. energy: 3.285 local terms energy: -131.659360 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -37.114 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: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -489.225069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.225069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.854247 (E_RNA) where: Base-Base interactions energy: -376.195 where: short stacking energy: -141.289 Base-Backbone interact. energy: 4.723 local terms energy: -118.381935 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -37.896 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: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -588.514905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.514905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.561138 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.002 local terms energy: -157.272791 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.046 (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: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -587.461615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.461615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.590555 (E_RNA) where: Base-Base interactions energy: -425.088 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.001 local terms energy: -162.502143 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.302 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: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -584.047379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.047379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185672 (E_RNA) where: Base-Base interactions energy: -419.144 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.002 local terms energy: -165.039271 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -52.670 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: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -555.485963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.485963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.554780 (E_RNA) where: Base-Base interactions energy: -405.464 where: short stacking energy: -151.118 Base-Backbone interact. energy: 2.458 local terms energy: -152.548758 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -551.245767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.245767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.534754 (E_RNA) where: Base-Base interactions energy: -405.336 where: short stacking energy: -158.423 Base-Backbone interact. energy: -0.013 local terms energy: -146.497069 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -567.901473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.901473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.067043 (E_RNA) where: Base-Base interactions energy: -414.887 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.005 local terms energy: -153.175444 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -502.236545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.236545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.930202 (E_RNA) where: Base-Base interactions energy: -367.987 where: short stacking energy: -132.047 Base-Backbone interact. energy: 0.497 local terms energy: -135.440608 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -39.929 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: 109 Temperature: 1.250000 Total energy: -470.871430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.871430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.528877 (E_RNA) where: Base-Base interactions energy: -355.421 where: short stacking energy: -127.824 Base-Backbone interact. energy: 0.951 local terms energy: -118.059521 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -494.593950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.593950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.435678 (E_RNA) where: Base-Base interactions energy: -370.018 where: short stacking energy: -134.848 Base-Backbone interact. energy: 0.300 local terms energy: -125.718090 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -37.041 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: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -475.843839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.843839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.952249 (E_RNA) where: Base-Base interactions energy: -362.587 where: short stacking energy: -135.161 Base-Backbone interact. energy: -0.229 local terms energy: -114.136659 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -36.268 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: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -585.275147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.275147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.350043 (E_RNA) where: Base-Base interactions energy: -426.683 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.001 local terms energy: -158.665543 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.075 (S_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: 110 Temperature: 0.950000 Total energy: -594.914698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.914698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.287478 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.001 local terms energy: -167.027122 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.654 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: 110 Temperature: 1.000000 Total energy: -581.701162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.701162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.983827 (E_RNA) where: Base-Base interactions energy: -422.889 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.006 local terms energy: -159.089304 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -555.652934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.652934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.261181 (E_RNA) where: Base-Base interactions energy: -407.741 where: short stacking energy: -148.702 Base-Backbone interact. energy: -0.105 local terms energy: -148.415150 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -41.088 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: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -572.586396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.586396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.022082 (E_RNA) where: Base-Base interactions energy: -413.253 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.000 local terms energy: -159.768307 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -551.452736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.452736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.533994 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.363 local terms energy: -139.854991 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -505.652298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.652298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.687791 (E_RNA) where: Base-Base interactions energy: -370.725 where: short stacking energy: -135.392 Base-Backbone interact. energy: 0.477 local terms energy: -137.439910 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -488.974087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.974087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.188827 (E_RNA) where: Base-Base interactions energy: -352.536 where: short stacking energy: -134.364 Base-Backbone interact. energy: -0.261 local terms energy: -137.391444 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -36.181 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: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -486.013003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.013003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.920275 (E_RNA) where: Base-Base interactions energy: -357.652 where: short stacking energy: -140.798 Base-Backbone interact. energy: -0.727 local terms energy: -132.540886 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -471.187544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.187544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.681177 (E_RNA) where: Base-Base interactions energy: -362.316 where: short stacking energy: -137.396 Base-Backbone interact. energy: 0.362 local terms energy: -115.592234 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -593.864419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.864419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.005770 (E_RNA) where: Base-Base interactions energy: -421.069 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.001 local terms energy: -172.936046 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -50.346 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: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -576.414941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.414941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.792514 (E_RNA) where: Base-Base interactions energy: -416.948 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.001 local terms energy: -159.843109 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -47.822 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: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -579.285645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.285645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.438053 (E_RNA) where: Base-Base interactions energy: -431.364 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.006 local terms energy: -148.067927 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -49.922 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: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -570.728952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.728952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.096184 (E_RNA) where: Base-Base interactions energy: -416.931 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.001 local terms energy: -154.961503 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -550.462723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.462723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.103486 (E_RNA) where: Base-Base interactions energy: -399.623 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.192 local terms energy: -151.287897 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -44.501 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: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -555.486151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.486151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.559525 (E_RNA) where: Base-Base interactions energy: -407.920 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.013 local terms energy: -151.488104 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.862 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -500.599665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.599665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.370314 (E_RNA) where: Base-Base interactions energy: -375.818 where: short stacking energy: -136.853 Base-Backbone interact. energy: -0.096 local terms energy: -125.456078 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -39.929 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: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -495.733276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.733276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.019984 (E_RNA) where: Base-Base interactions energy: -366.208 where: short stacking energy: -140.329 Base-Backbone interact. energy: -0.225 local terms energy: -131.587008 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -475.137012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.137012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.972147 (E_RNA) where: Base-Base interactions energy: -347.675 where: short stacking energy: -132.756 Base-Backbone interact. energy: 5.612 local terms energy: -134.909654 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -430.913183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.913183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.489466 (E_RNA) where: Base-Base interactions energy: -328.280 where: short stacking energy: -124.108 Base-Backbone interact. energy: -0.663 local terms energy: -105.112980 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -594.053601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.053601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.587807 (E_RNA) where: Base-Base interactions energy: -428.374 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.158 local terms energy: -166.055740 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -51.863 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: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -588.009468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.009468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.253758 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.000 local terms energy: -165.199775 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -49.739 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: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -581.895056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.895056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.098076 (E_RNA) where: Base-Base interactions energy: -423.953 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.004 local terms energy: -158.285243 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -578.238845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.238845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.642568 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.001 local terms energy: -158.953055 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -566.098359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.098359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.436943 (E_RNA) where: Base-Base interactions energy: -418.948 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.003 local terms energy: -147.486237 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -48.183 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: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -531.958027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.958027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.852758 (E_RNA) where: Base-Base interactions energy: -390.668 where: short stacking energy: -145.714 Base-Backbone interact. energy: 1.498 local terms energy: -143.682427 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -40.701 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: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -512.098047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.098047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.842503 (E_RNA) where: Base-Base interactions energy: -371.652 where: short stacking energy: -137.115 Base-Backbone interact. energy: -0.395 local terms energy: -140.795027 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -40.622 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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -478.431973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.431973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.606243 (E_RNA) where: Base-Base interactions energy: -356.485 where: short stacking energy: -130.938 Base-Backbone interact. energy: -0.549 local terms energy: -124.571683 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -453.693842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.693842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.218714 (E_RNA) where: Base-Base interactions energy: -346.628 where: short stacking energy: -119.675 Base-Backbone interact. energy: -0.208 local terms energy: -108.382774 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -29.899 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: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -457.772866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.772866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.159031 (E_RNA) where: Base-Base interactions energy: -341.126 where: short stacking energy: -129.441 Base-Backbone interact. energy: -0.160 local terms energy: -118.872872 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -590.418906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.418906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702288 (E_RNA) where: Base-Base interactions energy: -420.573 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.002 local terms energy: -170.126910 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -52.284 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: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -587.398221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.398221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.564131 (E_RNA) where: Base-Base interactions energy: -422.911 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.044 local terms energy: -164.609933 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -582.668389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.668389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.807713 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.002 local terms energy: -161.304911 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -575.798625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.798625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.612149 (E_RNA) where: Base-Base interactions energy: -416.649 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.002 local terms energy: -159.960951 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -562.070202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.070202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.483887 (E_RNA) where: Base-Base interactions energy: -412.056 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.001 local terms energy: -150.426399 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -49.416 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: 113 Temperature: 1.150000 Total energy: -532.484590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.484590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.752523 (E_RNA) where: Base-Base interactions energy: -394.293 where: short stacking energy: -139.500 Base-Backbone interact. energy: 1.042 local terms energy: -139.501631 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -42.306 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: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -526.159780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.159780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.768508 (E_RNA) where: Base-Base interactions energy: -385.967 where: short stacking energy: -140.618 Base-Backbone interact. energy: 4.285 local terms energy: -145.086341 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -42.764 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: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -481.804681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.804681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.952935 (E_RNA) where: Base-Base interactions energy: -345.704 where: short stacking energy: -126.312 Base-Backbone interact. energy: -1.059 local terms energy: -139.189505 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 4.148 (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: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -454.558935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.558935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.648281 (E_RNA) where: Base-Base interactions energy: -335.713 where: short stacking energy: -117.118 Base-Backbone interact. energy: 1.989 local terms energy: -125.693328 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -457.523158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.523158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.189224 (E_RNA) where: Base-Base interactions energy: -346.082 where: short stacking energy: -120.698 Base-Backbone interact. energy: 2.531 local terms energy: -116.638846 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -586.083790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.083790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.323993 (E_RNA) where: Base-Base interactions energy: -417.162 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.001 local terms energy: -169.160674 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -49.194 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: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -587.089495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.089495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.572772 (E_RNA) where: Base-Base interactions energy: -424.545 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.007 local terms energy: -163.020665 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -51.092 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: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -574.239896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.239896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.469078 (E_RNA) where: Base-Base interactions energy: -419.593 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.002 local terms energy: -154.874065 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.350 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: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -560.133912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.133912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.648927 (E_RNA) where: Base-Base interactions energy: -408.805 where: short stacking energy: -150.517 Base-Backbone interact. energy: -0.002 local terms energy: -151.842181 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -543.401558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.401558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.830701 (E_RNA) where: Base-Base interactions energy: -406.442 where: short stacking energy: -146.477 Base-Backbone interact. energy: 3.519 local terms energy: -140.907540 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -41.994 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: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -557.789905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.789905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.002951 (E_RNA) where: Base-Base interactions energy: -406.599 where: short stacking energy: -153.436 Base-Backbone interact. energy: -0.008 local terms energy: -151.395931 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -507.035666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.035666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.650395 (E_RNA) where: Base-Base interactions energy: -382.097 where: short stacking energy: -141.735 Base-Backbone interact. energy: 1.098 local terms energy: -126.651350 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -497.926567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.926567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.799220 (E_RNA) where: Base-Base interactions energy: -364.363 where: short stacking energy: -132.655 Base-Backbone interact. energy: -0.122 local terms energy: -135.314630 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -38.134 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: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -486.014423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.014423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.039500 (E_RNA) where: Base-Base interactions energy: -357.559 where: short stacking energy: -132.274 Base-Backbone interact. energy: 8.104 local terms energy: -137.617954 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -437.970564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.970564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.342986 (E_RNA) where: Base-Base interactions energy: -312.351 where: short stacking energy: -122.314 Base-Backbone interact. energy: -0.268 local terms energy: -130.723694 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -591.645550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.645550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.927153 (E_RNA) where: Base-Base interactions energy: -423.262 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.000 local terms energy: -168.664895 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -52.010 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: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -583.651752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.651752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.993673 (E_RNA) where: Base-Base interactions energy: -422.620 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.218 local terms energy: -161.155246 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -50.362 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: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -580.993831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.993831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.479593 (E_RNA) where: Base-Base interactions energy: -415.635 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.045 local terms energy: -165.799655 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -49.368 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: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -545.496008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.496008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.112052 (E_RNA) where: Base-Base interactions energy: -403.222 where: short stacking energy: -145.687 Base-Backbone interact. energy: -0.009 local terms energy: -142.881626 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -558.175574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.175574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.512504 (E_RNA) where: Base-Base interactions energy: -414.612 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.498 local terms energy: -143.402229 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -47.188 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: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -550.785337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.785337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.175158 (E_RNA) where: Base-Base interactions energy: -403.863 where: short stacking energy: -150.678 Base-Backbone interact. energy: 0.651 local terms energy: -147.963210 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -46.631 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: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -524.125039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.125039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.875157 (E_RNA) where: Base-Base interactions energy: -387.216 where: short stacking energy: -148.549 Base-Backbone interact. energy: 2.826 local terms energy: -140.484513 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -42.464 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: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -498.366462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.366462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.050207 (E_RNA) where: Base-Base interactions energy: -361.117 where: short stacking energy: -134.335 Base-Backbone interact. energy: -1.247 local terms energy: -138.686560 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -38.407 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: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -480.152226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.152226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.616343 (E_RNA) where: Base-Base interactions energy: -346.879 where: short stacking energy: -123.381 Base-Backbone interact. energy: 2.723 local terms energy: -137.459947 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -450.974169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.974169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.920968 (E_RNA) where: Base-Base interactions energy: -333.395 where: short stacking energy: -120.069 Base-Backbone interact. energy: 2.072 local terms energy: -127.597743 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 7.947 (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: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -582.239564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.239564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.405948 (E_RNA) where: Base-Base interactions energy: -427.824 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.010 local terms energy: -154.571884 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -585.553374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.553374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.799843 (E_RNA) where: Base-Base interactions energy: -423.131 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.000 local terms energy: -162.668124 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -50.488 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: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -579.270444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.270444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.907042 (E_RNA) where: Base-Base interactions energy: -416.854 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.000 local terms energy: -163.053093 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.474 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: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -549.183530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.183530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.440477 (E_RNA) where: Base-Base interactions energy: -400.874 where: short stacking energy: -152.309 Base-Backbone interact. energy: -0.035 local terms energy: -148.531376 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -42.244 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: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -560.338977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.338977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.755639 (E_RNA) where: Base-Base interactions energy: -421.329 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.002 local terms energy: -139.776751 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -553.114340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.114340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.404446 (E_RNA) where: Base-Base interactions energy: -405.177 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.004 local terms energy: -148.223937 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -45.812 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: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -513.186898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.186898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.715706 (E_RNA) where: Base-Base interactions energy: -386.430 where: short stacking energy: -145.820 Base-Backbone interact. energy: 0.929 local terms energy: -128.214675 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -38.471 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: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -482.110550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.110550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.094085 (E_RNA) where: Base-Base interactions energy: -353.444 where: short stacking energy: -133.895 Base-Backbone interact. energy: 0.029 local terms energy: -132.155972 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -474.534679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.534679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.147234 (E_RNA) where: Base-Base interactions energy: -340.290 where: short stacking energy: -115.848 Base-Backbone interact. energy: -0.773 local terms energy: -137.084829 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 3.613 (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: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -470.037992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.037992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.928178 (E_RNA) where: Base-Base interactions energy: -359.759 where: short stacking energy: -132.194 Base-Backbone interact. energy: 0.385 local terms energy: -117.554006 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -589.398718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.398718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.871698 (E_RNA) where: Base-Base interactions energy: -427.734 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.002 local terms energy: -162.135770 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.686 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: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -587.895199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.895199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.440551 (E_RNA) where: Base-Base interactions energy: -427.241 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.000 local terms energy: -161.199129 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -49.594 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: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -578.185037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.185037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.323078 (E_RNA) where: Base-Base interactions energy: -418.067 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.122 local terms energy: -160.134113 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -48.675 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: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -570.575727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.575727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.851047 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.006 local terms energy: -158.849758 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -535.867169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.867169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.223201 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -150.553 Base-Backbone interact. energy: 0.138 local terms energy: -129.543931 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -41.269 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: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -557.014295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.014295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.453874 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.017 local terms energy: -144.920399 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -49.373 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: 117 Temperature: 1.200000 Total energy: -507.710884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.710884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.311213 (E_RNA) where: Base-Base interactions energy: -381.715 where: short stacking energy: -139.060 Base-Backbone interact. energy: 0.194 local terms energy: -126.789589 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -38.348 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: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -474.301568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.301568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.797511 (E_RNA) where: Base-Base interactions energy: -355.999 where: short stacking energy: -128.143 Base-Backbone interact. energy: -0.377 local terms energy: -119.421933 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -35.306 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: 117 Temperature: 1.300000 Total energy: -478.239484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.239484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.762140 (E_RNA) where: Base-Base interactions energy: -361.839 where: short stacking energy: -135.354 Base-Backbone interact. energy: -0.714 local terms energy: -119.065390 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -468.883376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.883376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.586516 (E_RNA) where: Base-Base interactions energy: -351.647 where: short stacking energy: -129.160 Base-Backbone interact. energy: 0.127 local terms energy: -122.066199 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 4.703 (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: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -587.894341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.894341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.915783 (E_RNA) where: Base-Base interactions energy: -427.000 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.004 local terms energy: -160.912036 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -590.357969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.357969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.372856 (E_RNA) where: Base-Base interactions energy: -430.081 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.001 local terms energy: -160.332249 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -576.922127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.922127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153035 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.082 local terms energy: -160.598319 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -576.184138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.184138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.609225 (E_RNA) where: Base-Base interactions energy: -417.492 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.001 local terms energy: -159.115987 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -49.069 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: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -562.577032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.577032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.728412 (E_RNA) where: Base-Base interactions energy: -420.277 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.000 local terms energy: -142.450887 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -523.604085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.604085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.161985 (E_RNA) where: Base-Base interactions energy: -389.199 where: short stacking energy: -141.876 Base-Backbone interact. energy: 2.769 local terms energy: -137.732077 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -42.429 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: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -511.358136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.358136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.337678 (E_RNA) where: Base-Base interactions energy: -380.575 where: short stacking energy: -138.316 Base-Backbone interact. energy: -0.093 local terms energy: -131.669262 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -39.845 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: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -472.973301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.973301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.003761 (E_RNA) where: Base-Base interactions energy: -355.633 where: short stacking energy: -125.011 Base-Backbone interact. energy: -0.750 local terms energy: -119.620140 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -34.875 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: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -468.792994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.792994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.634020 (E_RNA) where: Base-Base interactions energy: -359.258 where: short stacking energy: -136.222 Base-Backbone interact. energy: 0.002 local terms energy: -114.378523 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -449.301681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.301681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.394130 (E_RNA) where: Base-Base interactions energy: -336.783 where: short stacking energy: -115.463 Base-Backbone interact. energy: -0.272 local terms energy: -113.339188 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -33.810 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: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -584.240177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.240177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.445759 (E_RNA) where: Base-Base interactions energy: -417.617 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.002 local terms energy: -166.827300 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -588.542553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.542553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.765386 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.004 local terms energy: -160.307660 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -49.919 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: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -573.185940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.185940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.297766 (E_RNA) where: Base-Base interactions energy: -421.233 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.002 local terms energy: -152.139654 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -579.358968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.358968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.598406 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.003 local terms energy: -160.568296 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.881 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: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -562.245231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.245231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.374113 (E_RNA) where: Base-Base interactions energy: -413.965 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.000 local terms energy: -148.408754 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -50.193 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: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -524.746843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.746843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.823262 (E_RNA) where: Base-Base interactions energy: -390.251 where: short stacking energy: -147.528 Base-Backbone interact. energy: -0.042 local terms energy: -135.530087 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -40.577 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: 119 Temperature: 1.200000 Total energy: -517.199733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.199733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.572475 (E_RNA) where: Base-Base interactions energy: -383.564 where: short stacking energy: -145.290 Base-Backbone interact. energy: 2.806 local terms energy: -136.814464 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -40.223 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: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -504.123046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.123046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.192300 (E_RNA) where: Base-Base interactions energy: -382.523 where: short stacking energy: -144.588 Base-Backbone interact. energy: -0.706 local terms energy: -121.963541 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -11.684 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -40.071 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: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -470.599385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.599385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.772174 (E_RNA) where: Base-Base interactions energy: -357.375 where: short stacking energy: -135.505 Base-Backbone interact. energy: -0.159 local terms energy: -117.237740 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -470.723369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.723369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.110509 (E_RNA) where: Base-Base interactions energy: -355.879 where: short stacking energy: -130.303 Base-Backbone interact. energy: 1.504 local terms energy: -119.847891 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -596.850743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.850743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.980875 (E_RNA) where: Base-Base interactions energy: -430.458 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.013 local terms energy: -166.510624 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -578.073977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.073977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.261243 (E_RNA) where: Base-Base interactions energy: -417.437 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.003 local terms energy: -160.821164 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -580.943564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.943564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.339376 (E_RNA) where: Base-Base interactions energy: -416.265 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.001 local terms energy: -165.181943 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -571.468913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.468913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.763600 (E_RNA) where: Base-Base interactions energy: -426.089 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.001 local terms energy: -145.674190 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -49.112 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: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -564.873000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.873000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.036880 (E_RNA) where: Base-Base interactions energy: -412.718 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.575 local terms energy: -151.743476 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -526.906165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.906165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.164769 (E_RNA) where: Base-Base interactions energy: -391.753 where: short stacking energy: -146.969 Base-Backbone interact. energy: -0.032 local terms energy: -135.379576 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -44.838 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: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -508.569115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.569115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.723764 (E_RNA) where: Base-Base interactions energy: -370.336 where: short stacking energy: -125.312 Base-Backbone interact. energy: -0.457 local terms energy: -139.930926 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -40.615 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: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -502.306579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.306579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.002000 (E_RNA) where: Base-Base interactions energy: -382.993 where: short stacking energy: -138.193 Base-Backbone interact. energy: 1.000 local terms energy: -121.009168 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -41.670 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: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -472.339819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.339819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.165276 (E_RNA) where: Base-Base interactions energy: -354.143 where: short stacking energy: -129.547 Base-Backbone interact. energy: 1.437 local terms energy: -122.458600 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -491.305820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.305820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.602972 (E_RNA) where: Base-Base interactions energy: -358.054 where: short stacking energy: -133.464 Base-Backbone interact. energy: -1.873 local terms energy: -133.676313 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -585.473325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.473325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.839318 (E_RNA) where: Base-Base interactions energy: -433.897 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.001 local terms energy: -151.941611 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -48.571 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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -587.101371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.101371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.258298 (E_RNA) where: Base-Base interactions energy: -429.723 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.000 local terms energy: -158.752878 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -583.377094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.377094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.850075 (E_RNA) where: Base-Base interactions energy: -422.936 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.003 local terms energy: -160.910546 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -49.161 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: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -573.468069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.468069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.749455 (E_RNA) where: Base-Base interactions energy: -419.732 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.001 local terms energy: -154.016678 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -48.591 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: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -566.654418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.654418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.044237 (E_RNA) where: Base-Base interactions energy: -409.882 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.000 local terms energy: -157.162059 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -49.739 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: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -517.581763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.581763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.497605 (E_RNA) where: Base-Base interactions energy: -383.283 where: short stacking energy: -140.743 Base-Backbone interact. energy: 1.503 local terms energy: -136.717564 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -528.485980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.485980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.701154 (E_RNA) where: Base-Base interactions energy: -402.494 where: short stacking energy: -152.174 Base-Backbone interact. energy: 5.914 local terms energy: -132.121102 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -41.060 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: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -492.795913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.795913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.941161 (E_RNA) where: Base-Base interactions energy: -359.714 where: short stacking energy: -131.762 Base-Backbone interact. energy: 0.844 local terms energy: -135.071092 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -485.848504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.848504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.087461 (E_RNA) where: Base-Base interactions energy: -356.062 where: short stacking energy: -134.530 Base-Backbone interact. energy: -0.382 local terms energy: -135.643696 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -461.048972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.048972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.136918 (E_RNA) where: Base-Base interactions energy: -351.739 where: short stacking energy: -129.474 Base-Backbone interact. energy: -0.115 local terms energy: -111.282565 where: bonds (distance) C4'-P energy: -4.724 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -37.227 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: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -587.011762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.011762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.153434 (E_RNA) where: Base-Base interactions energy: -431.508 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.000 local terms energy: -155.645281 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.600 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: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -591.079250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.079250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.140793 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.290 local terms energy: -165.294287 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. 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: -579.319012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.319012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.709639 (E_RNA) where: Base-Base interactions energy: -417.031 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.001 local terms energy: -162.678066 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -577.102131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.102131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.692409 (E_RNA) where: Base-Base interactions energy: -419.513 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.001 local terms energy: -158.178972 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.767 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: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -570.766865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.766865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.287478 (E_RNA) where: Base-Base interactions energy: -412.105 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.042 local terms energy: -159.140298 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -528.647953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.647953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.379268 (E_RNA) where: Base-Base interactions energy: -384.896 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.074 local terms energy: -144.408979 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -40.487 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: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -527.573817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.573817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.094949 (E_RNA) where: Base-Base interactions energy: -398.530 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.130 local terms energy: -130.434586 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -41.430 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: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -484.752197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.752197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.485638 (E_RNA) where: Base-Base interactions energy: -355.707 where: short stacking energy: -132.587 Base-Backbone interact. energy: 0.537 local terms energy: -131.316110 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -36.782 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: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -486.575383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.575383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.685350 (E_RNA) where: Base-Base interactions energy: -359.368 where: short stacking energy: -131.479 Base-Backbone interact. energy: 2.141 local terms energy: -132.458133 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -478.737015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.737015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.005028 (E_RNA) where: Base-Base interactions energy: -351.148 where: short stacking energy: -132.571 Base-Backbone interact. energy: -1.615 local terms energy: -130.242626 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -587.428030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.428030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.679665 (E_RNA) where: Base-Base interactions energy: -424.274 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.011 local terms energy: -163.394530 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -580.583836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.583836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.999422 (E_RNA) where: Base-Base interactions energy: -417.018 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.000 local terms energy: -163.981498 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -586.276159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.276159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.588116 (E_RNA) where: Base-Base interactions energy: -427.557 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.001 local terms energy: -159.030415 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.546 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: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -564.110255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.110255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.357654 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.016 local terms energy: -149.629319 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -570.302849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.302849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.620253 (E_RNA) where: Base-Base interactions energy: -428.650 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.002 local terms energy: -141.968599 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -48.434 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: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -530.683504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.683504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.178843 (E_RNA) where: Base-Base interactions energy: -401.254 where: short stacking energy: -144.314 Base-Backbone interact. energy: 1.788 local terms energy: -131.713346 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -519.921015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.921015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.591760 (E_RNA) where: Base-Base interactions energy: -384.655 where: short stacking energy: -139.582 Base-Backbone interact. energy: 0.134 local terms energy: -136.071320 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -40.024 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: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -501.622995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.622995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.549999 (E_RNA) where: Base-Base interactions energy: -372.699 where: short stacking energy: -139.487 Base-Backbone interact. energy: 0.961 local terms energy: -130.811327 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -39.538 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: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -486.988774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.988774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.787387 (E_RNA) where: Base-Base interactions energy: -368.727 where: short stacking energy: -135.876 Base-Backbone interact. energy: 1.569 local terms energy: -120.629833 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -37.326 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: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -466.789879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.789879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.240407 (E_RNA) where: Base-Base interactions energy: -353.378 where: short stacking energy: -122.320 Base-Backbone interact. energy: 0.732 local terms energy: -114.594503 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -34.075 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: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -601.732690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.732690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.793107 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.043 local terms energy: -172.149414 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -50.801 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: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -579.967557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.967557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.019619 (E_RNA) where: Base-Base interactions energy: -416.368 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.003 local terms energy: -163.649199 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -582.789782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.789782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.910811 (E_RNA) where: Base-Base interactions energy: -420.861 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.001 local terms energy: -162.521390 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -571.262475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.262475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.263316 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.004 local terms energy: -154.411371 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -571.330894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.330894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.654975 (E_RNA) where: Base-Base interactions energy: -421.994 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.001 local terms energy: -149.660312 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -51.548 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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -538.623745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.623745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.194969 (E_RNA) where: Base-Base interactions energy: -388.485 where: short stacking energy: -147.022 Base-Backbone interact. energy: 0.144 local terms energy: -150.854508 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -43.587 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: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -522.648310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.648310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.357365 (E_RNA) where: Base-Base interactions energy: -382.776 where: short stacking energy: -143.113 Base-Backbone interact. energy: -0.954 local terms energy: -139.627180 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -40.939 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: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -513.578344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.578344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.190331 (E_RNA) where: Base-Base interactions energy: -383.595 where: short stacking energy: -137.214 Base-Backbone interact. energy: 3.904 local terms energy: -134.499176 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -40.267 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: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -467.104218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.104218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.918285 (E_RNA) where: Base-Base interactions energy: -357.363 where: short stacking energy: -131.239 Base-Backbone interact. energy: 0.340 local terms energy: -112.894928 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 2.814 (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: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -487.381815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.381815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.126081 (E_RNA) where: Base-Base interactions energy: -354.401 where: short stacking energy: -133.861 Base-Backbone interact. energy: 0.242 local terms energy: -134.967091 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -40.363 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: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -599.785065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.785065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.906260 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.003 local terms energy: -172.176599 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -598.489243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.489243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.839012 (E_RNA) where: Base-Base interactions energy: -431.278 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.163 local terms energy: -167.397801 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -51.937 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: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -571.988859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.988859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.325833 (E_RNA) where: Base-Base interactions energy: -419.263 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.030 local terms energy: -153.033238 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -566.527968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.527968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.729624 (E_RNA) where: Base-Base interactions energy: -412.602 where: short stacking energy: -157.153 Base-Backbone interact. energy: -0.004 local terms energy: -154.123834 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -569.771179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.771179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.155055 (E_RNA) where: Base-Base interactions energy: -417.645 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.001 local terms energy: -152.509287 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -50.087 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: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -540.350645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.350645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.962518 (E_RNA) where: Base-Base interactions energy: -402.303 where: short stacking energy: -149.390 Base-Backbone interact. energy: 1.220 local terms energy: -139.879196 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -42.697 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: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -513.543701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.543701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.425695 (E_RNA) where: Base-Base interactions energy: -381.110 where: short stacking energy: -142.264 Base-Backbone interact. energy: -1.050 local terms energy: -132.265647 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -475.482443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.482443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.967863 (E_RNA) where: Base-Base interactions energy: -355.830 where: short stacking energy: -126.828 Base-Backbone interact. energy: -1.241 local terms energy: -118.897423 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -35.008 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: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -487.568896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.568896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.816259 (E_RNA) where: Base-Base interactions energy: -373.177 where: short stacking energy: -138.777 Base-Backbone interact. energy: 4.239 local terms energy: -119.877840 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -40.645 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: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -479.613775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.613775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.828453 (E_RNA) where: Base-Base interactions energy: -353.164 where: short stacking energy: -125.727 Base-Backbone interact. energy: -1.550 local terms energy: -128.114194 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -596.838740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.838740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.954517 (E_RNA) where: Base-Base interactions energy: -429.422 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.002 local terms energy: -167.530943 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -51.356 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: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -591.986613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.986613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.229491 (E_RNA) where: Base-Base interactions energy: -423.444 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.033 local terms energy: -168.752895 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -49.878 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: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -570.834743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.834743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.900756 (E_RNA) where: Base-Base interactions energy: -418.579 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.011 local terms energy: -152.311124 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -50.566 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: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -572.464750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.464750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.785115 (E_RNA) where: Base-Base interactions energy: -416.204 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.002 local terms energy: -156.579459 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -49.141 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: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -561.174431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.174431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.727068 (E_RNA) where: Base-Base interactions energy: -410.096 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.001 local terms energy: -151.629405 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -49.764 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: 126 Temperature: 1.150000 Total energy: -541.985146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.985146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.424641 (E_RNA) where: Base-Base interactions energy: -406.841 where: short stacking energy: -151.922 Base-Backbone interact. energy: 0.502 local terms energy: -136.086109 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -40.328 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: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -512.605102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.605102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.446046 (E_RNA) where: Base-Base interactions energy: -387.750 where: short stacking energy: -145.598 Base-Backbone interact. energy: 0.078 local terms energy: -125.774731 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -38.446 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: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -478.731856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.731856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.131027 (E_RNA) where: Base-Base interactions energy: -358.136 where: short stacking energy: -129.285 Base-Backbone interact. energy: -1.618 local terms energy: -120.377375 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -37.304 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: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -483.586914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.586914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.120351 (E_RNA) where: Base-Base interactions energy: -358.373 where: short stacking energy: -135.937 Base-Backbone interact. energy: -0.178 local terms energy: -127.569690 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -469.607592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.607592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.740072 (E_RNA) where: Base-Base interactions energy: -354.563 where: short stacking energy: -125.297 Base-Backbone interact. energy: 1.292 local terms energy: -117.468279 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -38.386 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: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -599.315827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.315827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.457216 (E_RNA) where: Base-Base interactions energy: -432.688 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.002 local terms energy: -166.767575 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -48.616 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: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -587.336637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.336637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.694545 (E_RNA) where: Base-Base interactions energy: -423.293 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.004 local terms energy: -164.396793 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -49.887 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: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -571.254890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.254890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.632267 (E_RNA) where: Base-Base interactions energy: -414.977 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.046 local terms energy: -156.609414 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -50.629 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -569.535757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.535757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.655192 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.219 local terms energy: -151.928633 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.119 (S_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: -567.175556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.175556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.384826 (E_RNA) where: Base-Base interactions energy: -412.433 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.000 local terms energy: -154.951152 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -49.092 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: 127 Temperature: 1.150000 Total energy: -510.410502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.410502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.578037 (E_RNA) where: Base-Base interactions energy: -365.756 where: short stacking energy: -127.617 Base-Backbone interact. energy: -1.268 local terms energy: -144.554410 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -39.724 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: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -536.265329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.265329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.361384 (E_RNA) where: Base-Base interactions energy: -394.709 where: short stacking energy: -143.345 Base-Backbone interact. energy: 6.707 local terms energy: -149.359387 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -490.228580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.228580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.799638 (E_RNA) where: Base-Base interactions energy: -362.301 where: short stacking energy: -134.778 Base-Backbone interact. energy: 0.029 local terms energy: -129.528521 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -41.168 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: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -481.988443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.988443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.166216 (E_RNA) where: Base-Base interactions energy: -356.165 where: short stacking energy: -138.544 Base-Backbone interact. energy: 2.255 local terms energy: -129.256303 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -39.550 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: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -461.814635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.814635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.834012 (E_RNA) where: Base-Base interactions energy: -342.816 where: short stacking energy: -125.097 Base-Backbone interact. energy: 9.267 local terms energy: -131.285040 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -592.820167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.820167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.124837 (E_RNA) where: Base-Base interactions energy: -430.433 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.577 local terms energy: -162.115270 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -595.890855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.890855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.036087 (E_RNA) where: Base-Base interactions energy: -430.734 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.042 local terms energy: -165.259961 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.902 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: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -574.212512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.212512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.416676 (E_RNA) where: Base-Base interactions energy: -417.885 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.010 local terms energy: -156.521745 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -571.029075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.029075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.255136 (E_RNA) where: Base-Base interactions energy: -415.429 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.001 local terms energy: -155.825330 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -49.374 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: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -569.251198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.251198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.526704 (E_RNA) where: Base-Base interactions energy: -411.740 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.001 local terms energy: -157.913203 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -508.616126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.616126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.386005 (E_RNA) where: Base-Base interactions energy: -374.892 where: short stacking energy: -133.856 Base-Backbone interact. energy: -0.441 local terms energy: -136.052638 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -38.659 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: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -507.247312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.247312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.859612 (E_RNA) where: Base-Base interactions energy: -374.664 where: short stacking energy: -139.400 Base-Backbone interact. energy: 1.535 local terms energy: -140.729704 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. 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: -520.398039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.398039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.608384 (E_RNA) where: Base-Base interactions energy: -385.292 where: short stacking energy: -137.224 Base-Backbone interact. energy: -0.220 local terms energy: -135.096275 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -39.586 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: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -485.307292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.307292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.741889 (E_RNA) where: Base-Base interactions energy: -370.294 where: short stacking energy: -138.933 Base-Backbone interact. energy: 2.393 local terms energy: -118.840264 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -462.274788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.274788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.993409 (E_RNA) where: Base-Base interactions energy: -350.073 where: short stacking energy: -128.356 Base-Backbone interact. energy: 1.260 local terms energy: -116.180078 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -597.116947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.116947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.238939 (E_RNA) where: Base-Base interactions energy: -432.262 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.044 local terms energy: -164.933086 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -573.619435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.619435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.930249 (E_RNA) where: Base-Base interactions energy: -420.952 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.000 local terms energy: -152.978149 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -48.949 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: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -578.907652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.907652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.408785 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.002 local terms energy: -162.504172 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -582.128394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.128394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.440375 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.016 local terms energy: -159.847051 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -51.230 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: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -565.364508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.364508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.166220 (E_RNA) where: Base-Base interactions energy: -414.693 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.010 local terms energy: -151.463726 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -48.809 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: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -505.265873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.265873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.013206 (E_RNA) where: Base-Base interactions energy: -378.778 where: short stacking energy: -136.413 Base-Backbone interact. energy: -0.993 local terms energy: -126.242254 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -41.586 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: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -507.336655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.336655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.963003 (E_RNA) where: Base-Base interactions energy: -378.346 where: short stacking energy: -139.955 Base-Backbone interact. energy: 3.460 local terms energy: -134.077328 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -38.313 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: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -524.011160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.011160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.267825 (E_RNA) where: Base-Base interactions energy: -384.513 where: short stacking energy: -145.867 Base-Backbone interact. energy: -0.230 local terms energy: -140.525313 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -477.595171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.595171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.984598 (E_RNA) where: Base-Base interactions energy: -368.014 where: short stacking energy: -133.768 Base-Backbone interact. energy: 1.323 local terms energy: -113.293871 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 2.389 (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: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -481.470092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.470092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.076647 (E_RNA) where: Base-Base interactions energy: -353.404 where: short stacking energy: -131.629 Base-Backbone interact. energy: 0.247 local terms energy: -132.919441 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -589.021605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.021605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.180909 (E_RNA) where: Base-Base interactions energy: -430.164 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.006 local terms energy: -159.011135 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -49.349 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: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -588.086139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.086139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.128429 (E_RNA) where: Base-Base interactions energy: -422.773 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.004 local terms energy: -165.351996 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.042 (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: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -578.548546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.548546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.670455 (E_RNA) where: Base-Base interactions energy: -422.707 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.064 local terms energy: -155.898839 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.122 (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: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -577.713182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.713182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.011590 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.333 local terms energy: -151.420938 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -51.389 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: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -560.524070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.524070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.301187 (E_RNA) where: Base-Base interactions energy: -412.946 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.004 local terms energy: -148.351742 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -49.951 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: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -514.745465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.745465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.356115 (E_RNA) where: Base-Base interactions energy: -384.542 where: short stacking energy: -143.010 Base-Backbone interact. energy: -0.643 local terms energy: -130.171349 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -40.077 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: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -524.919039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.919039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.726140 (E_RNA) where: Base-Base interactions energy: -393.501 where: short stacking energy: -146.065 Base-Backbone interact. energy: 0.665 local terms energy: -132.890517 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -41.053 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: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -498.862078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.862078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.052834 (E_RNA) where: Base-Base interactions energy: -368.917 where: short stacking energy: -142.030 Base-Backbone interact. energy: -0.394 local terms energy: -131.741067 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 2.191 (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: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -492.516356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.516356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.196288 (E_RNA) where: Base-Base interactions energy: -354.941 where: short stacking energy: -125.778 Base-Backbone interact. energy: 0.465 local terms energy: -141.720694 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -38.632 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: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -480.375615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.375615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.731746 (E_RNA) where: Base-Base interactions energy: -351.504 where: short stacking energy: -130.500 Base-Backbone interact. energy: 1.272 local terms energy: -131.499546 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -37.343 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: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -594.083214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.083214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.402333 (E_RNA) where: Base-Base interactions energy: -425.776 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.001 local terms energy: -168.624870 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -51.552 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: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -587.832462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.832462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.969359 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.010 local terms energy: -157.062846 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -49.272 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: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -576.289096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.289096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.398671 (E_RNA) where: Base-Base interactions energy: -426.619 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.002 local terms energy: -149.778320 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -51.398 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: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -562.583232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.583232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.706936 (E_RNA) where: Base-Base interactions energy: -411.525 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.003 local terms energy: -152.179097 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -48.088 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: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -571.196231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.196231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.708074 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.001 local terms energy: -161.116659 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -537.594979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.594979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.496022 (E_RNA) where: Base-Base interactions energy: -396.459 where: short stacking energy: -148.399 Base-Backbone interact. energy: 1.553 local terms energy: -143.589924 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -41.516 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: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -502.977468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.977468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.439929 (E_RNA) where: Base-Base interactions energy: -375.200 where: short stacking energy: -136.095 Base-Backbone interact. energy: 1.165 local terms energy: -129.405209 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -40.674 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: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -501.238394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.238394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.845358 (E_RNA) where: Base-Base interactions energy: -365.983 where: short stacking energy: -127.198 Base-Backbone interact. energy: -1.483 local terms energy: -136.379800 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -491.666145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.666145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.740741 (E_RNA) where: Base-Base interactions energy: -358.733 where: short stacking energy: -128.754 Base-Backbone interact. energy: -0.381 local terms energy: -133.626184 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -36.916 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: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -483.171588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.171588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.946974 (E_RNA) where: Base-Base interactions energy: -362.546 where: short stacking energy: -139.124 Base-Backbone interact. energy: -0.037 local terms energy: -122.363811 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -37.526 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: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -596.641318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.641318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.854212 (E_RNA) where: Base-Base interactions energy: -432.634 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.002 local terms energy: -164.217945 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.213 (S_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: 132 Temperature: 0.950000 Total energy: -585.376523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.376523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.628292 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.009 local terms energy: -155.931897 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -574.264446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.264446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.499717 (E_RNA) where: Base-Base interactions energy: -417.334 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.177 local terms energy: -156.988866 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -49.132 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: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -574.029531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.029531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.535356 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.001 local terms energy: -151.944399 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -563.938574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.938574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.170109 (E_RNA) where: Base-Base interactions energy: -414.599 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.006 local terms energy: -149.565970 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -48.623 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: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -536.399555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.399555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.370096 (E_RNA) where: Base-Base interactions energy: -401.965 where: short stacking energy: -146.503 Base-Backbone interact. energy: -0.055 local terms energy: -135.350137 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -36.047 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: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -519.070771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.070771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.881525 (E_RNA) where: Base-Base interactions energy: -373.205 where: short stacking energy: -140.565 Base-Backbone interact. energy: -0.076 local terms energy: -146.600700 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -40.538 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: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -495.969198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.969198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.396267 (E_RNA) where: Base-Base interactions energy: -371.453 where: short stacking energy: -136.985 Base-Backbone interact. energy: 0.721 local terms energy: -127.663606 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -37.357 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: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -481.280737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.280737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.889163 (E_RNA) where: Base-Base interactions energy: -367.033 where: short stacking energy: -133.889 Base-Backbone interact. energy: 4.326 local terms energy: -120.181775 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -35.013 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: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -478.739782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.739782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.221052 (E_RNA) where: Base-Base interactions energy: -353.183 where: short stacking energy: -130.306 Base-Backbone interact. energy: -1.067 local terms energy: -125.970589 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -42.967 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: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -594.959773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.959773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.034738 (E_RNA) where: Base-Base interactions energy: -431.103 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.001 local terms energy: -163.931021 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -577.732528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.732528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.253754 (E_RNA) where: Base-Base interactions energy: -420.066 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.004 local terms energy: -158.182925 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -577.379509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.379509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.567370 (E_RNA) where: Base-Base interactions energy: -421.032 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.001 local terms energy: -156.535148 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -49.026 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: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -571.255475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.255475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.599229 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.289 local terms energy: -152.508677 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -573.010021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.010021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.474727 (E_RNA) where: Base-Base interactions energy: -420.100 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.003 local terms energy: -154.155778 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -516.989082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.989082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.116458 (E_RNA) where: Base-Base interactions energy: -382.354 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.821 local terms energy: -134.941565 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -35.325 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: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -533.529288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.529288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.964666 (E_RNA) where: Base-Base interactions energy: -406.655 where: short stacking energy: -147.327 Base-Backbone interact. energy: 0.023 local terms energy: -127.332418 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -40.084 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: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -494.087318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.087318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.016222 (E_RNA) where: Base-Base interactions energy: -362.771 where: short stacking energy: -128.467 Base-Backbone interact. energy: 2.449 local terms energy: -136.694525 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 2.929 (S_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: 133 Temperature: 1.300000 Total energy: -491.183686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.183686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.851922 (E_RNA) where: Base-Base interactions energy: -363.192 where: short stacking energy: -134.456 Base-Backbone interact. energy: 0.231 local terms energy: -131.890700 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -469.749097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.749097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.598749 (E_RNA) where: Base-Base interactions energy: -348.073 where: short stacking energy: -125.982 Base-Backbone interact. energy: -0.782 local terms energy: -121.743006 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -36.808 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: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -594.814491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.814491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.936762 (E_RNA) where: Base-Base interactions energy: -437.380 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.001 local terms energy: -157.555681 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -580.831001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.831001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.282881 (E_RNA) where: Base-Base interactions energy: -425.956 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.002 local terms energy: -155.324576 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -50.703 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: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -575.212274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.212274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.573521 (E_RNA) where: Base-Base interactions energy: -427.169 where: short stacking energy: -160.538 Base-Backbone interact. energy: -0.002 local terms energy: -148.402466 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -49.059 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: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -568.793395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.793395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346874 (E_RNA) where: Base-Base interactions energy: -417.515 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.007 local terms energy: -151.824814 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -46.761 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: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -573.543203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.543203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.882060 (E_RNA) where: Base-Base interactions energy: -420.985 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.003 local terms energy: -153.077098 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -501.904788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.904788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.729967 (E_RNA) where: Base-Base interactions energy: -360.757 where: short stacking energy: -132.144 Base-Backbone interact. energy: -0.241 local terms energy: -145.731725 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 4.825 (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: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -516.362333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.362333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.904815 (E_RNA) where: Base-Base interactions energy: -386.693 where: short stacking energy: -142.124 Base-Backbone interact. energy: 0.900 local terms energy: -131.112509 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -499.559401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.559401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.105769 (E_RNA) where: Base-Base interactions energy: -369.809 where: short stacking energy: -138.999 Base-Backbone interact. energy: 1.706 local terms energy: -134.002323 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -482.672216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.672216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.131359 (E_RNA) where: Base-Base interactions energy: -360.003 where: short stacking energy: -124.573 Base-Backbone interact. energy: -1.671 local terms energy: -121.458345 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -37.260 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: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -491.156189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.156189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.532827 (E_RNA) where: Base-Base interactions energy: -361.849 where: short stacking energy: -125.917 Base-Backbone interact. energy: 0.902 local terms energy: -130.585556 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -40.056 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: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -592.856228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.856228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.229128 (E_RNA) where: Base-Base interactions energy: -429.907 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.003 local terms energy: -163.318764 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -49.946 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: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -587.020158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.020158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.250882 (E_RNA) where: Base-Base interactions energy: -428.793 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.007 local terms energy: -158.450545 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.611 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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -576.240585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.240585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.375544 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.042 local terms energy: -162.049716 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -575.870753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.870753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.248727 (E_RNA) where: Base-Base interactions energy: -421.588 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.000 local terms energy: -154.659986 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -49.454 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: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -560.648769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.648769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.135670 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.003 local terms energy: -150.434351 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -48.666 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: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -527.665356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.665356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.618167 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -147.951 Base-Backbone interact. energy: -0.434 local terms energy: -138.991095 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -41.458 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: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -490.318571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.318571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.567787 (E_RNA) where: Base-Base interactions energy: -362.232 where: short stacking energy: -129.187 Base-Backbone interact. energy: -0.556 local terms energy: -128.779654 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -40.521 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: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -493.909698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.909698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.022809 (E_RNA) where: Base-Base interactions energy: -373.395 where: short stacking energy: -143.840 Base-Backbone interact. energy: -0.094 local terms energy: -121.534125 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -37.753 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: 135 Temperature: 1.300000 Total energy: -493.888561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.888561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.743800 (E_RNA) where: Base-Base interactions energy: -353.518 where: short stacking energy: -128.757 Base-Backbone interact. energy: -0.837 local terms energy: -140.388136 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -40.798 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: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -470.982166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.982166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.843284 (E_RNA) where: Base-Base interactions energy: -346.511 where: short stacking energy: -123.920 Base-Backbone interact. energy: -0.519 local terms energy: -124.813061 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -38.300 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: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -588.454740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.454740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.066756 (E_RNA) where: Base-Base interactions energy: -432.070 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.011 local terms energy: -156.985617 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -49.539 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: 136 Temperature: 0.950000 Total energy: -586.175238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.175238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635950 (E_RNA) where: Base-Base interactions energy: -419.753 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.001 local terms energy: -166.882263 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -579.030668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.243867 (E_RNA) where: Base-Base interactions energy: -429.106 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.041 local terms energy: -150.097122 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -570.851134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.851134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.167529 (E_RNA) where: Base-Base interactions energy: -408.073 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.078 local terms energy: -163.016983 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -50.894 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: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -567.309166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.309166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.131509 (E_RNA) where: Base-Base interactions energy: -420.251 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.028 local terms energy: -147.852822 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -49.772 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: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -535.898439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.898439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.450018 (E_RNA) where: Base-Base interactions energy: -410.553 where: short stacking energy: -151.438 Base-Backbone interact. energy: 8.425 local terms energy: -134.321144 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -42.530 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: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -492.098171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.098171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.646113 (E_RNA) where: Base-Base interactions energy: -362.796 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.054 local terms energy: -130.796377 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -35.802 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: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -499.138507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.138507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.087917 (E_RNA) where: Base-Base interactions energy: -379.167 where: short stacking energy: -140.005 Base-Backbone interact. energy: 2.312 local terms energy: -123.232773 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -41.499 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: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -489.173685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.173685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.687600 (E_RNA) where: Base-Base interactions energy: -354.869 where: short stacking energy: -132.705 Base-Backbone interact. energy: -0.078 local terms energy: -135.740477 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -500.096232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.096232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.746898 (E_RNA) where: Base-Base interactions energy: -369.782 where: short stacking energy: -137.415 Base-Backbone interact. energy: -0.708 local terms energy: -130.256136 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -40.186 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: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -588.151230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.151230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.335410 (E_RNA) where: Base-Base interactions energy: -427.597 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.001 local terms energy: -160.737007 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -49.820 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: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -579.021013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.021013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.463168 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.002 local terms energy: -161.856000 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -583.575758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.575758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.666143 (E_RNA) where: Base-Base interactions energy: -418.407 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.007 local terms energy: -165.252354 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.888 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: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -568.343834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.457586 (E_RNA) where: Base-Base interactions energy: -419.449 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.001 local terms energy: -149.007360 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -570.123798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.123798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.201521 (E_RNA) where: Base-Base interactions energy: -421.633 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.164 local terms energy: -148.404290 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -539.395677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.395677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.323576 (E_RNA) where: Base-Base interactions energy: -393.192 where: short stacking energy: -148.048 Base-Backbone interact. energy: 0.638 local terms energy: -147.768980 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -41.351 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: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -502.569949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.569949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.558303 (E_RNA) where: Base-Base interactions energy: -377.632 where: short stacking energy: -136.539 Base-Backbone interact. energy: -0.239 local terms energy: -125.686935 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -38.030 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: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -499.807617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.807617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.044484 (E_RNA) where: Base-Base interactions energy: -369.337 where: short stacking energy: -135.824 Base-Backbone interact. energy: -0.223 local terms energy: -131.484780 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -40.219 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: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -500.780326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.780326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.805788 (E_RNA) where: Base-Base interactions energy: -360.133 where: short stacking energy: -131.143 Base-Backbone interact. energy: 1.455 local terms energy: -143.128311 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -40.396 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: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -458.324235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.324235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.720730 (E_RNA) where: Base-Base interactions energy: -344.590 where: short stacking energy: -127.386 Base-Backbone interact. energy: -0.697 local terms energy: -114.433080 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 1.396 (S_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: 138 Temperature: 0.900000 Total energy: -590.769360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.769360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.930660 (E_RNA) where: Base-Base interactions energy: -434.986 where: short stacking energy: -172.192 Base-Backbone interact. energy: -0.241 local terms energy: -155.703111 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -589.902953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.902953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.237043 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.001 local terms energy: -161.843643 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -50.611 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: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -580.134716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.134716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.592075 (E_RNA) where: Base-Base interactions energy: -422.683 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.160 local terms energy: -158.242281 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -567.059488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.059488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.363218 (E_RNA) where: Base-Base interactions energy: -416.312 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.002 local terms energy: -151.049650 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -49.082 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: 138 Temperature: 1.100000 Total energy: -563.454327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.454327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.731450 (E_RNA) where: Base-Base interactions energy: -418.717 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.002 local terms energy: -145.013254 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -48.975 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: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -533.557367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.557367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.400362 (E_RNA) where: Base-Base interactions energy: -393.906 where: short stacking energy: -150.026 Base-Backbone interact. energy: -0.655 local terms energy: -139.839190 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -484.470124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.470124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.135674 (E_RNA) where: Base-Base interactions energy: -360.888 where: short stacking energy: -137.106 Base-Backbone interact. energy: 4.497 local terms energy: -129.745281 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -488.953651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.953651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.324055 (E_RNA) where: Base-Base interactions energy: -370.161 where: short stacking energy: -137.670 Base-Backbone interact. energy: 1.996 local terms energy: -123.158465 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -39.227 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: 138 Temperature: 1.300000 Total energy: -502.341090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.341090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.703130 (E_RNA) where: Base-Base interactions energy: -369.388 where: short stacking energy: -138.070 Base-Backbone interact. energy: 2.794 local terms energy: -137.109411 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -38.917 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: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -480.564469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.564469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.911269 (E_RNA) where: Base-Base interactions energy: -384.773 where: short stacking energy: -138.078 Base-Backbone interact. energy: 0.365 local terms energy: -96.577826 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -598.971623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.971623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.403050 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.001 local terms energy: -167.206987 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -51.935 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: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -585.918692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.918692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.111302 (E_RNA) where: Base-Base interactions energy: -422.567 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.000 local terms energy: -163.543486 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -48.129 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: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -570.696697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.696697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.906037 (E_RNA) where: Base-Base interactions energy: -415.308 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.244 local terms energy: -155.353271 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -581.848638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.848638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.875854 (E_RNA) where: Base-Base interactions energy: -420.363 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.007 local terms energy: -161.506548 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -51.382 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: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -564.359632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.359632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.985803 (E_RNA) where: Base-Base interactions energy: -402.324 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.040 local terms energy: -162.621143 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -49.604 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: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -533.714641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.714641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.107876 (E_RNA) where: Base-Base interactions energy: -397.500 where: short stacking energy: -150.964 Base-Backbone interact. energy: -0.228 local terms energy: -136.380585 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -41.520 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: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -491.631006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.631006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.830490 (E_RNA) where: Base-Base interactions energy: -360.896 where: short stacking energy: -132.989 Base-Backbone interact. energy: -0.072 local terms energy: -131.862329 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -37.927 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: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -493.400298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.400298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.593925 (E_RNA) where: Base-Base interactions energy: -361.049 where: short stacking energy: -135.413 Base-Backbone interact. energy: -0.114 local terms energy: -134.431091 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -503.399715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.399715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.705701 (E_RNA) where: Base-Base interactions energy: -362.399 where: short stacking energy: -135.139 Base-Backbone interact. energy: -1.603 local terms energy: -140.704188 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -37.835 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: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -444.959946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.959946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.845424 (E_RNA) where: Base-Base interactions energy: -333.820 where: short stacking energy: -112.658 Base-Backbone interact. energy: 0.561 local terms energy: -115.586763 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -601.671220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.671220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.803001 (E_RNA) where: Base-Base interactions energy: -432.112 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.001 local terms energy: -169.689776 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -586.600511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.600511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.041557 (E_RNA) where: Base-Base interactions energy: -417.838 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.001 local terms energy: -169.202556 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -49.427 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: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -582.475364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.475364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.907780 (E_RNA) where: Base-Base interactions energy: -420.768 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.052 local terms energy: -162.088175 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -51.859 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: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -580.322208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.322208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.524079 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.002 local terms energy: -160.121731 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -572.753156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.753156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.033763 (E_RNA) where: Base-Base interactions energy: -423.946 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.001 local terms energy: -149.087007 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -48.969 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: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -531.635025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.635025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.955242 (E_RNA) where: Base-Base interactions energy: -392.461 where: short stacking energy: -139.680 Base-Backbone interact. energy: 3.099 local terms energy: -142.593300 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -41.118 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: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -518.204555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.204555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.962794 (E_RNA) where: Base-Base interactions energy: -384.252 where: short stacking energy: -138.734 Base-Backbone interact. energy: -0.633 local terms energy: -134.078539 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -39.663 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: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -468.950791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.950791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.767228 (E_RNA) where: Base-Base interactions energy: -347.378 where: short stacking energy: -117.828 Base-Backbone interact. energy: -0.538 local terms energy: -125.851229 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 4.816 (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: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -496.193149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.193149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.615246 (E_RNA) where: Base-Base interactions energy: -370.049 where: short stacking energy: -135.420 Base-Backbone interact. energy: 0.101 local terms energy: -127.666798 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -41.078 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: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -453.705528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.705528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.780856 (E_RNA) where: Base-Base interactions energy: -338.741 where: short stacking energy: -115.542 Base-Backbone interact. energy: 0.236 local terms energy: -119.275604 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -591.023446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.023446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.177431 (E_RNA) where: Base-Base interactions energy: -430.096 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.000 local terms energy: -161.081077 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -52.116 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: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -583.834001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.834001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.915265 (E_RNA) where: Base-Base interactions energy: -426.198 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.001 local terms energy: -157.715850 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -49.724 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: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -578.152180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.152180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.533710 (E_RNA) where: Base-Base interactions energy: -417.673 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.002 local terms energy: -160.858873 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -49.242 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: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -584.106785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.106785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.515678 (E_RNA) where: Base-Base interactions energy: -421.385 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.000 local terms energy: -163.130419 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -51.745 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: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -567.681407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.681407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.890157 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.043 local terms energy: -153.287621 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -47.796 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: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -538.785717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.785717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.772162 (E_RNA) where: Base-Base interactions energy: -401.284 where: short stacking energy: -150.061 Base-Backbone interact. energy: 0.136 local terms energy: -138.624373 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -42.775 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: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -498.479685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.479685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.220725 (E_RNA) where: Base-Base interactions energy: -366.503 where: short stacking energy: -134.440 Base-Backbone interact. energy: 0.274 local terms energy: -132.991389 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -41.683 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: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -496.031811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.031811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.912889 (E_RNA) where: Base-Base interactions energy: -366.686 where: short stacking energy: -138.037 Base-Backbone interact. energy: 0.511 local terms energy: -135.737926 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -459.226815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.226815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.556934 (E_RNA) where: Base-Base interactions energy: -325.326 where: short stacking energy: -118.445 Base-Backbone interact. energy: -0.709 local terms energy: -136.521396 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -456.980649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.980649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.597160 (E_RNA) where: Base-Base interactions energy: -344.466 where: short stacking energy: -120.678 Base-Backbone interact. energy: -0.060 local terms energy: -113.071227 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -600.934513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.934513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.179147 (E_RNA) where: Base-Base interactions energy: -428.244 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.005 local terms energy: -172.929959 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -593.665914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.665914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.005606 (E_RNA) where: Base-Base interactions energy: -427.394 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.001 local terms energy: -166.611267 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -52.022 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: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -580.610629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.610629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.828926 (E_RNA) where: Base-Base interactions energy: -416.255 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.001 local terms energy: -164.572170 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -567.302136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.302136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.693863 (E_RNA) where: Base-Base interactions energy: -414.548 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.050 local terms energy: -153.126364 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -569.477443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.477443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.597740 (E_RNA) where: Base-Base interactions energy: -418.622 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.002 local terms energy: -150.973500 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -538.525307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.525307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.925469 (E_RNA) where: Base-Base interactions energy: -411.218 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.048 local terms energy: -127.659577 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -43.279 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: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -507.972549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.972549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.587938 (E_RNA) where: Base-Base interactions energy: -370.040 where: short stacking energy: -140.339 Base-Backbone interact. energy: 1.352 local terms energy: -140.899394 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -505.201636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.201636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.591759 (E_RNA) where: Base-Base interactions energy: -364.382 where: short stacking energy: -134.504 Base-Backbone interact. energy: -0.144 local terms energy: -142.065634 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -40.835 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: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -462.804876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.804876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.806913 (E_RNA) where: Base-Base interactions energy: -344.418 where: short stacking energy: -127.982 Base-Backbone interact. energy: -0.085 local terms energy: -124.303790 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -461.741331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.741331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.925839 (E_RNA) where: Base-Base interactions energy: -343.596 where: short stacking energy: -126.256 Base-Backbone interact. energy: 0.571 local terms energy: -120.900541 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -596.136654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.136654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.512231 (E_RNA) where: Base-Base interactions energy: -430.553 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.001 local terms energy: -165.958277 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -52.850 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: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -583.205843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.205843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.679164 (E_RNA) where: Base-Base interactions energy: -421.940 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.123 local terms energy: -161.616383 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -51.604 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: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -585.862466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.862466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.434619 (E_RNA) where: Base-Base interactions energy: -421.992 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.001 local terms energy: -164.442171 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -567.537431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.537431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.592789 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.002 local terms energy: -145.226947 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -572.496466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.496466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.007463 (E_RNA) where: Base-Base interactions energy: -420.062 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.003 local terms energy: -152.941929 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -48.730 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: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -536.688804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.688804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.246604 (E_RNA) where: Base-Base interactions energy: -405.746 where: short stacking energy: -152.569 Base-Backbone interact. energy: -0.145 local terms energy: -131.354652 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -40.880 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: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -508.282938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.282938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.797961 (E_RNA) where: Base-Base interactions energy: -376.443 where: short stacking energy: -130.667 Base-Backbone interact. energy: 0.848 local terms energy: -135.203200 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -498.043454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.043454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.948268 (E_RNA) where: Base-Base interactions energy: -373.297 where: short stacking energy: -137.831 Base-Backbone interact. energy: -1.399 local terms energy: -125.252888 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -37.614 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: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -480.764992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.764992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.013922 (E_RNA) where: Base-Base interactions energy: -358.345 where: short stacking energy: -127.115 Base-Backbone interact. energy: 2.675 local terms energy: -126.344635 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -35.718 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: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -480.837067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.837067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.593147 (E_RNA) where: Base-Base interactions energy: -361.344 where: short stacking energy: -132.826 Base-Backbone interact. energy: -0.507 local terms energy: -121.742487 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 2.756 (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: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -595.686020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.686020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.959885 (E_RNA) where: Base-Base interactions energy: -429.939 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.003 local terms energy: -166.018006 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -52.104 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: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -587.544162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.544162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.619629 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.002 local terms energy: -165.237207 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -578.845255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.845255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.891452 (E_RNA) where: Base-Base interactions energy: -423.479 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.002 local terms energy: -155.410577 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.046 (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: 144 Temperature: 1.050000 Total energy: -573.424221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.424221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.672424 (E_RNA) where: Base-Base interactions energy: -419.682 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.013 local terms energy: -153.977543 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -49.608 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: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -563.526687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.526687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.093873 (E_RNA) where: Base-Base interactions energy: -411.466 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.012 local terms energy: -152.616504 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -47.873 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: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -544.618595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.618595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.155940 (E_RNA) where: Base-Base interactions energy: -404.079 where: short stacking energy: -149.863 Base-Backbone interact. energy: 1.149 local terms energy: -142.225485 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -44.876 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: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -515.647912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.647912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.021827 (E_RNA) where: Base-Base interactions energy: -379.566 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.020 local terms energy: -136.435364 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -37.990 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: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -486.587513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.587513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.705072 (E_RNA) where: Base-Base interactions energy: -355.234 where: short stacking energy: -121.797 Base-Backbone interact. energy: 1.141 local terms energy: -133.611443 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -40.061 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: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -475.666057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.666057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.877661 (E_RNA) where: Base-Base interactions energy: -356.033 where: short stacking energy: -131.491 Base-Backbone interact. energy: -0.106 local terms energy: -121.738725 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -35.954 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: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -493.422014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.422014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.104017 (E_RNA) where: Base-Base interactions energy: -356.733 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.374 local terms energy: -137.996801 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -593.746251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.746251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.893682 (E_RNA) where: Base-Base interactions energy: -430.821 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.129 local terms energy: -162.944266 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -51.303 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: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -584.448569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.448569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.644472 (E_RNA) where: Base-Base interactions energy: -422.348 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.044 local terms energy: -162.251829 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -583.578221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.578221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.804609 (E_RNA) where: Base-Base interactions energy: -423.646 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.000 local terms energy: -160.713235 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -564.348855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.348855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.229563 (E_RNA) where: Base-Base interactions energy: -412.336 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.000 local terms energy: -152.892882 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -45.854 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: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -561.397206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.397206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.730431 (E_RNA) where: Base-Base interactions energy: -407.508 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.001 local terms energy: -154.221209 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -51.752 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: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -518.662352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.662352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.812372 (E_RNA) where: Base-Base interactions energy: -389.054 where: short stacking energy: -138.654 Base-Backbone interact. energy: -0.871 local terms energy: -129.887498 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -532.134005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.134005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.774501 (E_RNA) where: Base-Base interactions energy: -401.793 where: short stacking energy: -149.309 Base-Backbone interact. energy: 0.493 local terms energy: -131.474896 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -42.711 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: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -483.187101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.187101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.234897 (E_RNA) where: Base-Base interactions energy: -362.438 where: short stacking energy: -138.982 Base-Backbone interact. energy: -1.217 local terms energy: -121.580231 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 2.048 (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: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -482.866170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.866170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.970606 (E_RNA) where: Base-Base interactions energy: -360.071 where: short stacking energy: -127.369 Base-Backbone interact. energy: 1.549 local terms energy: -126.448515 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -39.052 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: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -446.716949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.716949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.214722 (E_RNA) where: Base-Base interactions energy: -323.684 where: short stacking energy: -121.366 Base-Backbone interact. energy: 2.861 local terms energy: -134.390902 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 8.498 (S_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: -591.431886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.431886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.599903 (E_RNA) where: Base-Base interactions energy: -420.868 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.000 local terms energy: -170.731500 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -50.437 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: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -579.868333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.868333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.049369 (E_RNA) where: Base-Base interactions energy: -417.495 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.000 local terms energy: -162.554148 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -48.267 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: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -580.917745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.917745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434918 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.000 local terms energy: -158.812609 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -48.136 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: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -569.227645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.227645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.581705 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.291 local terms energy: -146.564454 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -554.411432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.411432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.611892 (E_RNA) where: Base-Base interactions energy: -418.661 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.002 local terms energy: -135.948087 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -48.687 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: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -511.125570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.125570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.132701 (E_RNA) where: Base-Base interactions energy: -375.053 where: short stacking energy: -137.045 Base-Backbone interact. energy: 0.146 local terms energy: -137.226234 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -537.075342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.075342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.128631 (E_RNA) where: Base-Base interactions energy: -391.766 where: short stacking energy: -143.674 Base-Backbone interact. energy: 5.486 local terms energy: -151.849310 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -43.725 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: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -505.993753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.993753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.270832 (E_RNA) where: Base-Base interactions energy: -379.928 where: short stacking energy: -142.829 Base-Backbone interact. energy: 1.428 local terms energy: -128.770211 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -40.833 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: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -475.583058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.583058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.472097 (E_RNA) where: Base-Base interactions energy: -350.815 where: short stacking energy: -132.787 Base-Backbone interact. energy: 0.471 local terms energy: -128.127904 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -455.154916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.154916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.431796 (E_RNA) where: Base-Base interactions energy: -343.270 where: short stacking energy: -128.552 Base-Backbone interact. energy: -0.451 local terms energy: -112.710580 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -36.404 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: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -591.817175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.817175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.064049 (E_RNA) where: Base-Base interactions energy: -429.862 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.002 local terms energy: -162.200649 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -51.130 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: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -582.530994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.530994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.723519 (E_RNA) where: Base-Base interactions energy: -417.990 where: short stacking energy: -160.944 Base-Backbone interact. energy: 0.935 local terms energy: -165.667921 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.781 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: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -574.958102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.958102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.329150 (E_RNA) where: Base-Base interactions energy: -421.136 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.003 local terms energy: -154.190930 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -568.310955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.310955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.777204 (E_RNA) where: Base-Base interactions energy: -406.434 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.455 local terms energy: -162.581358 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -567.731905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.731905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.042068 (E_RNA) where: Base-Base interactions energy: -418.861 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.043 local terms energy: -149.332886 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -534.352859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.352859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.228281 (E_RNA) where: Base-Base interactions energy: -391.788 where: short stacking energy: -147.197 Base-Backbone interact. energy: 1.575 local terms energy: -145.015165 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -42.537 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: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -496.980280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.980280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.927104 (E_RNA) where: Base-Base interactions energy: -353.904 where: short stacking energy: -131.760 Base-Backbone interact. energy: 1.661 local terms energy: -145.683547 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -36.010 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: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -505.171869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.171869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.233111 (E_RNA) where: Base-Base interactions energy: -381.760 where: short stacking energy: -145.926 Base-Backbone interact. energy: 1.614 local terms energy: -126.087880 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -38.787 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: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -484.679736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.679736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.883622 (E_RNA) where: Base-Base interactions energy: -366.120 where: short stacking energy: -142.902 Base-Backbone interact. energy: -0.155 local terms energy: -119.608391 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -42.473 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: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -449.952869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.952869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.652537 (E_RNA) where: Base-Base interactions energy: -342.131 where: short stacking energy: -118.849 Base-Backbone interact. energy: 1.529 local terms energy: -111.050273 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -595.877952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.877952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.021165 (E_RNA) where: Base-Base interactions energy: -426.941 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.001 local terms energy: -169.079047 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -578.449343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.449343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.035680 (E_RNA) where: Base-Base interactions energy: -417.362 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.001 local terms energy: -161.673212 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -48.002 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: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -569.354853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.354853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.726147 (E_RNA) where: Base-Base interactions energy: -411.426 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.008 local terms energy: -158.291761 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -566.228371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.228371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.888463 (E_RNA) where: Base-Base interactions energy: -405.971 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.001 local terms energy: -160.916575 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -47.774 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: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -540.674956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.674956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.305824 (E_RNA) where: Base-Base interactions energy: -398.319 where: short stacking energy: -143.141 Base-Backbone interact. energy: -0.112 local terms energy: -142.873973 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -557.196985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.196985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.067619 (E_RNA) where: Base-Base interactions energy: -411.062 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.018 local terms energy: -149.244447 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -502.931774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.931774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.286715 (E_RNA) where: Base-Base interactions energy: -376.093 where: short stacking energy: -134.908 Base-Backbone interact. energy: 2.014 local terms energy: -129.207709 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -37.185 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: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -490.666218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.666218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.755615 (E_RNA) where: Base-Base interactions energy: -350.089 where: short stacking energy: -129.671 Base-Backbone interact. energy: 0.638 local terms energy: -143.304029 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -504.778256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.778256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.186635 (E_RNA) where: Base-Base interactions energy: -373.375 where: short stacking energy: -132.461 Base-Backbone interact. energy: -0.145 local terms energy: -131.666470 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -38.881 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: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -478.349912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.349912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.854623 (E_RNA) where: Base-Base interactions energy: -353.744 where: short stacking energy: -134.320 Base-Backbone interact. energy: -1.974 local terms energy: -125.136217 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 2.505 (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: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -589.901741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.901741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.052207 (E_RNA) where: Base-Base interactions energy: -417.498 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.003 local terms energy: -172.551211 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -51.857 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: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -578.766676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.766676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.217571 (E_RNA) where: Base-Base interactions energy: -419.058 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.001 local terms energy: -160.158007 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -579.335791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.335791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450897 (E_RNA) where: Base-Base interactions energy: -419.788 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.000 local terms energy: -159.662785 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -48.830 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: 149 Temperature: 1.050000 Total energy: -571.064681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.064681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.186950 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.635 local terms energy: -143.599478 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.122 (S_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: 149 Temperature: 1.100000 Total energy: -540.452199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.452199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.044566 (E_RNA) where: Base-Base interactions energy: -394.366 where: short stacking energy: -144.581 Base-Backbone interact. energy: 0.770 local terms energy: -147.448987 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -42.687 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: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -553.825758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.825758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.395854 (E_RNA) where: Base-Base interactions energy: -403.262 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.579 local terms energy: -150.554813 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -46.575 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: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -517.900303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.900303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.828169 (E_RNA) where: Base-Base interactions energy: -382.359 where: short stacking energy: -144.197 Base-Backbone interact. energy: 2.662 local terms energy: -140.130787 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -514.132597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.132597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.758555 (E_RNA) where: Base-Base interactions energy: -382.276 where: short stacking energy: -136.512 Base-Backbone interact. energy: -0.069 local terms energy: -132.413601 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -41.342 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: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -479.760469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.760469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.195850 (E_RNA) where: Base-Base interactions energy: -353.933 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.092 local terms energy: -128.171644 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 2.435 (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: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -469.828166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.828166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.600617 (E_RNA) where: Base-Base interactions energy: -361.733 where: short stacking energy: -134.214 Base-Backbone interact. energy: 1.003 local terms energy: -110.870544 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -34.031 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -595.401064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.401064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.597759 (E_RNA) where: Base-Base interactions energy: -425.879 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.000 local terms energy: -169.718721 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -49.316 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: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -584.399555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.399555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.689703 (E_RNA) where: Base-Base interactions energy: -426.932 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.002 local terms energy: -157.756090 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -51.303 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: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -570.370947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.370947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.726694 (E_RNA) where: Base-Base interactions energy: -416.379 where: short stacking energy: -154.557 Base-Backbone interact. energy: -0.002 local terms energy: -154.345876 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -47.989 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: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -565.931441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.931441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.162784 (E_RNA) where: Base-Base interactions energy: -422.036 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.002 local terms energy: -144.125497 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -47.592 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: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -556.690078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.690078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.356469 (E_RNA) where: Base-Base interactions energy: -400.808 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.002 local terms energy: -156.546739 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -531.120237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.120237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.465229 (E_RNA) where: Base-Base interactions energy: -390.407 where: short stacking energy: -151.759 Base-Backbone interact. energy: -0.024 local terms energy: -141.033282 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -43.006 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: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -508.672798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.672798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.808388 (E_RNA) where: Base-Base interactions energy: -366.431 where: short stacking energy: -136.151 Base-Backbone interact. energy: -0.990 local terms energy: -142.388147 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -501.741558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.741558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.117407 (E_RNA) where: Base-Base interactions energy: -370.441 where: short stacking energy: -137.229 Base-Backbone interact. energy: 0.057 local terms energy: -132.732994 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -39.055 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: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -478.798187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.798187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.833224 (E_RNA) where: Base-Base interactions energy: -347.147 where: short stacking energy: -133.466 Base-Backbone interact. energy: -0.103 local terms energy: -132.583786 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -36.911 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: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -474.159617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.159617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.891062 (E_RNA) where: Base-Base interactions energy: -363.460 where: short stacking energy: -132.660 Base-Backbone interact. energy: 6.053 local terms energy: -118.484201 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -596.280746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.280746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.413543 (E_RNA) where: Base-Base interactions energy: -429.756 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.001 local terms energy: -166.656464 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -51.264 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: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -584.873333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.873333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.453846 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.001 local terms energy: -160.428814 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -50.271 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: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -577.403612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.403612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.655102 (E_RNA) where: Base-Base interactions energy: -417.579 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.001 local terms energy: -160.075296 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -50.743 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: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -569.462489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.462489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.678594 (E_RNA) where: Base-Base interactions energy: -407.919 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.004 local terms energy: -161.755329 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -50.315 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: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -564.280858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.280858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.713806 (E_RNA) where: Base-Base interactions energy: -414.177 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.048 local terms energy: -150.488933 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -50.756 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: 151 Temperature: 1.150000 Total energy: -515.911414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.911414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.049082 (E_RNA) where: Base-Base interactions energy: -378.118 where: short stacking energy: -142.735 Base-Backbone interact. energy: -0.082 local terms energy: -138.849846 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -39.021 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: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -523.438460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.438460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.191415 (E_RNA) where: Base-Base interactions energy: -381.829 where: short stacking energy: -143.626 Base-Backbone interact. energy: -0.011 local terms energy: -142.351066 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -40.267 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: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -497.355085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.355085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.831593 (E_RNA) where: Base-Base interactions energy: -362.118 where: short stacking energy: -129.199 Base-Backbone interact. energy: -0.654 local terms energy: -135.059836 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -40.207 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: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -475.182462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.182462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.951161 (E_RNA) where: Base-Base interactions energy: -359.468 where: short stacking energy: -134.693 Base-Backbone interact. energy: 0.243 local terms energy: -117.726116 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -461.763752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.763752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.120768 (E_RNA) where: Base-Base interactions energy: -343.185 where: short stacking energy: -114.502 Base-Backbone interact. energy: -0.361 local terms energy: -120.574385 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -593.917543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.917543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.518717 (E_RNA) where: Base-Base interactions energy: -424.136 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.000 local terms energy: -170.382713 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -53.430 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: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -589.892403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.892403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.096293 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.004 local terms energy: -163.976566 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -50.737 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: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -574.904862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.904862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.160514 (E_RNA) where: Base-Base interactions energy: -407.948 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.001 local terms energy: -167.211490 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -49.850 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: 152 Temperature: 1.050000 Total energy: -566.975883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.975883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.147851 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.001 local terms energy: -151.987832 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -45.718 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: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -568.415430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.415430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.990741 (E_RNA) where: Base-Base interactions energy: -411.095 where: short stacking energy: -155.305 Base-Backbone interact. energy: -0.041 local terms energy: -157.854703 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -503.576435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.576435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.049336 (E_RNA) where: Base-Base interactions energy: -365.979 where: short stacking energy: -136.002 Base-Backbone interact. energy: 1.411 local terms energy: -141.481968 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -504.747224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.747224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.490643 (E_RNA) where: Base-Base interactions energy: -374.511 where: short stacking energy: -140.600 Base-Backbone interact. energy: 0.303 local terms energy: -131.282673 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -37.677 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: 152 Temperature: 1.250000 Total energy: -521.116566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.116566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.656774 (E_RNA) where: Base-Base interactions energy: -383.253 where: short stacking energy: -140.851 Base-Backbone interact. energy: 0.761 local terms energy: -139.164043 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -40.972 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: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -484.074529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.074529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.188899 (E_RNA) where: Base-Base interactions energy: -361.227 where: short stacking energy: -134.555 Base-Backbone interact. energy: 5.362 local terms energy: -130.323857 where: bonds (distance) C4'-P energy: -9.616 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -38.195 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: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -472.031282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.031282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.231818 (E_RNA) where: Base-Base interactions energy: -343.526 where: short stacking energy: -126.118 Base-Backbone interact. energy: -1.994 local terms energy: -129.712180 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 3.201 (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: 153 Temperature: 0.900000 Total energy: -598.507903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.507903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.402230 (E_RNA) where: Base-Base interactions energy: -429.433 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.000 local terms energy: -169.968565 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -48.543 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: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -579.890432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.890432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.178725 (E_RNA) where: Base-Base interactions energy: -424.642 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.001 local terms energy: -155.534992 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -47.345 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: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -581.496821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.496821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.718846 (E_RNA) where: Base-Base interactions energy: -418.639 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.001 local terms energy: -163.078621 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. 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: -582.557482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.557482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.785120 (E_RNA) where: Base-Base interactions energy: -423.672 where: short stacking energy: -164.331 Base-Backbone interact. energy: 0.056 local terms energy: -159.169086 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -47.864 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: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -566.539887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.539887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.760681 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.001 local terms energy: -148.041806 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -517.120299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.120299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.076436 (E_RNA) where: Base-Base interactions energy: -378.211 where: short stacking energy: -144.191 Base-Backbone interact. energy: 1.660 local terms energy: -145.525779 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 4.956 (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: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -520.832787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.832787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.481830 (E_RNA) where: Base-Base interactions energy: -388.297 where: short stacking energy: -142.615 Base-Backbone interact. energy: -0.462 local terms energy: -132.723586 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -38.919 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: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -478.253966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.253966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.973262 (E_RNA) where: Base-Base interactions energy: -351.016 where: short stacking energy: -131.431 Base-Backbone interact. energy: 0.546 local terms energy: -133.503115 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -515.587142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.587142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.216059 (E_RNA) where: Base-Base interactions energy: -384.569 where: short stacking energy: -140.371 Base-Backbone interact. energy: 0.374 local terms energy: -132.020781 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -40.718 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: 153 Temperature: 1.350000 Total energy: -465.584822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.584822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.609114 (E_RNA) where: Base-Base interactions energy: -342.682 where: short stacking energy: -132.596 Base-Backbone interact. energy: 0.562 local terms energy: -126.488835 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -592.166947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.166947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.256022 (E_RNA) where: Base-Base interactions energy: -422.374 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.001 local terms energy: -169.881027 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. 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: -581.971099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.971099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.058904 (E_RNA) where: Base-Base interactions energy: -428.620 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.247 local terms energy: -153.192021 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -47.484 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: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -575.036613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.036613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.343536 (E_RNA) where: Base-Base interactions energy: -428.605 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.014 local terms energy: -146.724389 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -48.696 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: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -579.280150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.280150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.548936 (E_RNA) where: Base-Base interactions energy: -419.587 where: short stacking energy: -166.276 Base-Backbone interact. energy: 0.574 local terms energy: -160.535728 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -49.045 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: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -573.100973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.100973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.403915 (E_RNA) where: Base-Base interactions energy: -409.108 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.001 local terms energy: -164.294900 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.034 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: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -505.893790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.893790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.962702 (E_RNA) where: Base-Base interactions energy: -365.086 where: short stacking energy: -132.260 Base-Backbone interact. energy: -0.238 local terms energy: -142.639423 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -36.718 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: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -512.882997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.882997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.115607 (E_RNA) where: Base-Base interactions energy: -380.790 where: short stacking energy: -133.133 Base-Backbone interact. energy: -0.856 local terms energy: -131.469449 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -489.361806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.361806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.282978 (E_RNA) where: Base-Base interactions energy: -358.589 where: short stacking energy: -119.651 Base-Backbone interact. energy: -0.621 local terms energy: -131.073602 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -35.239 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: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -514.150114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.150114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.418116 (E_RNA) where: Base-Base interactions energy: -382.917 where: short stacking energy: -145.246 Base-Backbone interact. energy: -0.285 local terms energy: -131.216435 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -39.860 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: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -454.822043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.822043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.125616 (E_RNA) where: Base-Base interactions energy: -331.808 where: short stacking energy: -114.695 Base-Backbone interact. energy: -0.644 local terms energy: -124.673014 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -588.288333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.288333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531087 (E_RNA) where: Base-Base interactions energy: -423.661 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.239 local terms energy: -164.630221 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -51.116 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: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -582.293766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.293766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.542114 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.001 local terms energy: -156.547192 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.128 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: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -578.039489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.039489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.243613 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.292 local terms energy: -159.092481 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -586.921971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.921971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.084550 (E_RNA) where: Base-Base interactions energy: -419.524 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.002 local terms energy: -167.559058 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -570.982960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.982960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.225616 (E_RNA) where: Base-Base interactions energy: -411.738 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.001 local terms energy: -159.487168 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -49.986 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: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -523.891994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.891994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.803671 (E_RNA) where: Base-Base interactions energy: -379.314 where: short stacking energy: -141.087 Base-Backbone interact. energy: -0.408 local terms energy: -145.081517 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -39.923 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: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -486.933666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.933666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.475260 (E_RNA) where: Base-Base interactions energy: -349.221 where: short stacking energy: -134.282 Base-Backbone interact. energy: -0.038 local terms energy: -139.215544 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 1.542 (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: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -529.168549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.168549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.531971 (E_RNA) where: Base-Base interactions energy: -402.907 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.233 local terms energy: -126.391899 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -40.829 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: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -473.777889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.777889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.484265 (E_RNA) where: Base-Base interactions energy: -347.884 where: short stacking energy: -118.684 Base-Backbone interact. energy: -0.105 local terms energy: -126.495426 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -34.139 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: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -448.953722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.953722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.689443 (E_RNA) where: Base-Base interactions energy: -333.711 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.645 local terms energy: -119.333086 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -594.017427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.017427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.287637 (E_RNA) where: Base-Base interactions energy: -429.104 where: short stacking energy: -163.603 Base-Backbone interact. energy: -0.003 local terms energy: -165.180434 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -581.869827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.869827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.239466 (E_RNA) where: Base-Base interactions energy: -425.141 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.001 local terms energy: -157.096669 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.892 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: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -582.126365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.126365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.463435 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.122 local terms energy: -163.222883 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -568.087718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.087718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.525967 (E_RNA) where: Base-Base interactions energy: -409.142 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.003 local terms energy: -159.381430 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -50.049 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: 156 Temperature: 1.100000 Total energy: -527.819362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.819362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.830662 (E_RNA) where: Base-Base interactions energy: -379.604 where: short stacking energy: -142.543 Base-Backbone interact. energy: 0.359 local terms energy: -149.585154 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -41.154 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: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -566.033521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.033521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.587056 (E_RNA) where: Base-Base interactions energy: -413.015 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.361 local terms energy: -153.210985 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -49.812 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: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -526.749367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.749367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.190698 (E_RNA) where: Base-Base interactions energy: -395.862 where: short stacking energy: -148.350 Base-Backbone interact. energy: 0.103 local terms energy: -131.432032 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -504.654908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.654908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.935296 (E_RNA) where: Base-Base interactions energy: -374.973 where: short stacking energy: -138.297 Base-Backbone interact. energy: -0.025 local terms energy: -129.937284 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. 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: -477.962120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.962120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.259850 (E_RNA) where: Base-Base interactions energy: -342.976 where: short stacking energy: -123.906 Base-Backbone interact. energy: -0.672 local terms energy: -137.611798 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -448.488344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.488344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.582666 (E_RNA) where: Base-Base interactions energy: -322.114 where: short stacking energy: -116.578 Base-Backbone interact. energy: -0.424 local terms energy: -129.044080 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -589.753634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.753634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.889236 (E_RNA) where: Base-Base interactions energy: -428.413 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.122 local terms energy: -161.353565 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -52.010 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: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -581.925170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.925170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.019584 (E_RNA) where: Base-Base interactions energy: -428.589 where: short stacking energy: -164.534 Base-Backbone interact. energy: 0.582 local terms energy: -154.011873 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -583.496709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.496709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.735084 (E_RNA) where: Base-Base interactions energy: -425.606 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.004 local terms energy: -158.124406 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -569.050388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.050388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.587748 (E_RNA) where: Base-Base interactions energy: -415.774 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.006 local terms energy: -153.807149 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -50.027 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: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -522.194405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.194405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.042721 (E_RNA) where: Base-Base interactions energy: -374.893 where: short stacking energy: -134.715 Base-Backbone interact. energy: 0.059 local terms energy: -148.208590 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -38.700 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: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -562.890059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.890059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.658802 (E_RNA) where: Base-Base interactions energy: -411.937 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.000 local terms energy: -151.721795 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -49.266 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: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -532.045756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.045756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.021781 (E_RNA) where: Base-Base interactions energy: -394.646 where: short stacking energy: -143.355 Base-Backbone interact. energy: 0.952 local terms energy: -139.327860 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -505.074981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.074981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.933295 (E_RNA) where: Base-Base interactions energy: -378.895 where: short stacking energy: -143.282 Base-Backbone interact. energy: -0.014 local terms energy: -130.024676 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -476.780670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.780670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.277373 (E_RNA) where: Base-Base interactions energy: -349.152 where: short stacking energy: -130.167 Base-Backbone interact. energy: -0.084 local terms energy: -129.040648 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -426.241219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.241219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.274475 (E_RNA) where: Base-Base interactions energy: -315.361 where: short stacking energy: -119.427 Base-Backbone interact. energy: -0.026 local terms energy: -113.887696 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -597.254288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.254288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.386443 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.001 local terms energy: -169.560072 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -591.445067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.445067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.791127 (E_RNA) where: Base-Base interactions energy: -428.055 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.001 local terms energy: -163.734754 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -580.301432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.301432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.468242 (E_RNA) where: Base-Base interactions energy: -420.733 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.366 local terms energy: -159.369414 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -569.954849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.954849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.156885 (E_RNA) where: Base-Base interactions energy: -412.130 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.125 local terms energy: -157.902360 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -568.198139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.198139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.750000 (E_RNA) where: Base-Base interactions energy: -405.524 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.588 local terms energy: -162.849689 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -510.062495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.062495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.251953 (E_RNA) where: Base-Base interactions energy: -384.389 where: short stacking energy: -132.426 Base-Backbone interact. energy: 1.726 local terms energy: -127.588827 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -39.907 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: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -527.646521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.646521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.460656 (E_RNA) where: Base-Base interactions energy: -391.531 where: short stacking energy: -144.419 Base-Backbone interact. energy: -0.078 local terms energy: -136.851308 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -41.291 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: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -503.420988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.420988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.243105 (E_RNA) where: Base-Base interactions energy: -371.891 where: short stacking energy: -139.154 Base-Backbone interact. energy: -0.010 local terms energy: -132.341732 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -40.546 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: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -476.563040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.563040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.706881 (E_RNA) where: Base-Base interactions energy: -349.115 where: short stacking energy: -135.377 Base-Backbone interact. energy: 1.985 local terms energy: -131.577145 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -393.553702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.553702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.739817 (E_RNA) where: Base-Base interactions energy: -290.831 where: short stacking energy: -109.550 Base-Backbone interact. energy: 0.242 local terms energy: -112.523582 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 9.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -597.295132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.295132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.677710 (E_RNA) where: Base-Base interactions energy: -429.594 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.008 local terms energy: -168.076586 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -51.330 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: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -591.831269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.831269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.007407 (E_RNA) where: Base-Base interactions energy: -428.360 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.001 local terms energy: -163.905056 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -575.435297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.435297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.020414 (E_RNA) where: Base-Base interactions energy: -422.464 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.006 local terms energy: -153.550668 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -52.253 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: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -580.929855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.929855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.464683 (E_RNA) where: Base-Base interactions energy: -418.552 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.024 local terms energy: -164.052633 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -568.704279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.704279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.548156 (E_RNA) where: Base-Base interactions energy: -411.203 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.009 local terms energy: -158.336633 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -48.282 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: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -531.874386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.874386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.552695 (E_RNA) where: Base-Base interactions energy: -404.328 where: short stacking energy: -146.275 Base-Backbone interact. energy: 0.327 local terms energy: -128.552175 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -41.099 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: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -501.358374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.358374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.113503 (E_RNA) where: Base-Base interactions energy: -363.218 where: short stacking energy: -140.210 Base-Backbone interact. energy: 2.751 local terms energy: -143.647181 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -501.089441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.089441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.466350 (E_RNA) where: Base-Base interactions energy: -372.169 where: short stacking energy: -132.100 Base-Backbone interact. energy: -0.006 local terms energy: -129.291617 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -40.559 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: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -476.283209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.283209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.399323 (E_RNA) where: Base-Base interactions energy: -356.885 where: short stacking energy: -140.965 Base-Backbone interact. energy: -1.166 local terms energy: -123.464878 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -451.879152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.879152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.434746 (E_RNA) where: Base-Base interactions energy: -341.348 where: short stacking energy: -127.049 Base-Backbone interact. energy: -0.557 local terms energy: -115.530132 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 5.556 (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: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -595.829589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.829589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.988263 (E_RNA) where: Base-Base interactions energy: -430.306 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.005 local terms energy: -165.677511 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -49.056 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: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -587.010051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.010051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.256482 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.003 local terms energy: -156.063090 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -49.392 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: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -575.829808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.829808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.130497 (E_RNA) where: Base-Base interactions energy: -415.985 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.000 local terms energy: -160.145483 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -50.797 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: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -576.751473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.751473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.515842 (E_RNA) where: Base-Base interactions energy: -412.224 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.002 local terms energy: -166.684171 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -571.562481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.562481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.102354 (E_RNA) where: Base-Base interactions energy: -406.893 where: short stacking energy: -155.983 Base-Backbone interact. energy: -0.003 local terms energy: -165.206450 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.467 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: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -533.792850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.792850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.951562 (E_RNA) where: Base-Base interactions energy: -396.069 where: short stacking energy: -142.696 Base-Backbone interact. energy: -0.101 local terms energy: -137.780906 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -39.826 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: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -516.355573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.355573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.727376 (E_RNA) where: Base-Base interactions energy: -387.912 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.051 local terms energy: -128.765225 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -43.272 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: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -486.450008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.450008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.302858 (E_RNA) where: Base-Base interactions energy: -356.789 where: short stacking energy: -129.998 Base-Backbone interact. energy: -0.920 local terms energy: -131.594129 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -479.201047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.201047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.885175 (E_RNA) where: Base-Base interactions energy: -352.293 where: short stacking energy: -126.312 Base-Backbone interact. energy: -0.110 local terms energy: -133.492293 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -473.747073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.747073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.390166 (E_RNA) where: Base-Base interactions energy: -351.470 where: short stacking energy: -130.109 Base-Backbone interact. energy: -0.111 local terms energy: -123.808590 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -36.020 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: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -597.845872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.845872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.204267 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.001 local terms energy: -161.589587 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -50.374 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: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -588.078366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.078366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.216163 (E_RNA) where: Base-Base interactions energy: -416.050 where: short stacking energy: -156.214 Base-Backbone interact. energy: -0.259 local terms energy: -171.906977 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -49.912 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: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -580.136722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.136722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.506314 (E_RNA) where: Base-Base interactions energy: -424.036 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.004 local terms energy: -156.466122 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -50.693 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: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -571.641814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.641814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.163752 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.001 local terms energy: -154.730777 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -564.606271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.606271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.900244 (E_RNA) where: Base-Base interactions energy: -409.709 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.238 local terms energy: -154.953224 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -49.979 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: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -544.841062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.841062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.480240 (E_RNA) where: Base-Base interactions energy: -399.490 where: short stacking energy: -151.082 Base-Backbone interact. energy: 0.026 local terms energy: -146.016099 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -40.568 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: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -511.027055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.027055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.676442 (E_RNA) where: Base-Base interactions energy: -374.338 where: short stacking energy: -144.261 Base-Backbone interact. energy: -0.130 local terms energy: -137.208174 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -39.756 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: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -488.012795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.012795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.218796 (E_RNA) where: Base-Base interactions energy: -365.484 where: short stacking energy: -133.489 Base-Backbone interact. energy: 0.725 local terms energy: -124.459166 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -491.093738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.093738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.402607 (E_RNA) where: Base-Base interactions energy: -371.036 where: short stacking energy: -139.634 Base-Backbone interact. energy: 1.831 local terms energy: -127.197650 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -10.485 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 5.309 (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: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -470.275095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.275095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.585113 (E_RNA) where: Base-Base interactions energy: -343.742 where: short stacking energy: -122.845 Base-Backbone interact. energy: 0.579 local terms energy: -128.422760 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -37.418 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: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -590.054162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.054162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.232576 (E_RNA) where: Base-Base interactions energy: -426.480 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.012 local terms energy: -163.741323 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -591.486738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.486738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.786667 (E_RNA) where: Base-Base interactions energy: -421.369 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.003 local terms energy: -170.414650 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -49.707 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -575.993663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.993663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.088771 (E_RNA) where: Base-Base interactions energy: -421.996 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.003 local terms energy: -154.088804 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.095 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: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -566.042056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.042056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.369544 (E_RNA) where: Base-Base interactions energy: -407.149 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.631 local terms energy: -158.589405 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -547.651693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.651693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.743030 (E_RNA) where: Base-Base interactions energy: -402.292 where: short stacking energy: -148.451 Base-Backbone interact. energy: -0.429 local terms energy: -146.021878 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -42.053 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: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -556.139541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.139541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.619464 (E_RNA) where: Base-Base interactions energy: -415.022 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.002 local terms energy: -141.595903 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -46.922 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: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -500.759434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.759434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.766992 (E_RNA) where: Base-Base interactions energy: -360.119 where: short stacking energy: -133.518 Base-Backbone interact. energy: -0.011 local terms energy: -141.636571 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -37.988 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: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -485.762250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.762250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.761777 (E_RNA) where: Base-Base interactions energy: -355.834 where: short stacking energy: -126.592 Base-Backbone interact. energy: 1.524 local terms energy: -132.451698 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -36.852 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: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -480.353795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.353795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.536711 (E_RNA) where: Base-Base interactions energy: -348.970 where: short stacking energy: -130.180 Base-Backbone interact. energy: -0.481 local terms energy: -135.048336 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -488.434403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.434403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.948709 (E_RNA) where: Base-Base interactions energy: -364.729 where: short stacking energy: -143.608 Base-Backbone interact. energy: -0.577 local terms energy: -124.642051 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -588.737755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.737755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.072931 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.001 local terms energy: -166.913357 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -52.733 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: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -592.278962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.278962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.797015 (E_RNA) where: Base-Base interactions energy: -427.266 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.048 local terms energy: -165.482900 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -52.525 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: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -578.165040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.165040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.295408 (E_RNA) where: Base-Base interactions energy: -411.553 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.000 local terms energy: -166.741936 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -551.997709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.997709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.394062 (E_RNA) where: Base-Base interactions energy: -396.491 where: short stacking energy: -144.943 Base-Backbone interact. energy: 0.355 local terms energy: -156.258291 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -567.519473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.519473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.028087 (E_RNA) where: Base-Base interactions energy: -405.968 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.001 local terms energy: -162.058754 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -48.855 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: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -516.639636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.639636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.953363 (E_RNA) where: Base-Base interactions energy: -396.536 where: short stacking energy: -147.746 Base-Backbone interact. energy: -0.557 local terms energy: -119.860479 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -37.284 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: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -549.698284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.698284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.027911 (E_RNA) where: Base-Base interactions energy: -399.618 where: short stacking energy: -146.854 Base-Backbone interact. energy: -0.015 local terms energy: -150.394174 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -50.816 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: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -480.451358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.451358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.156569 (E_RNA) where: Base-Base interactions energy: -363.933 where: short stacking energy: -132.422 Base-Backbone interact. energy: -0.125 local terms energy: -118.099478 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -485.943870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.943870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.347500 (E_RNA) where: Base-Base interactions energy: -351.076 where: short stacking energy: -129.542 Base-Backbone interact. energy: -0.112 local terms energy: -136.159824 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -38.454 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: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -483.699688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.699688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.834839 (E_RNA) where: Base-Base interactions energy: -358.235 where: short stacking energy: -130.705 Base-Backbone interact. energy: -0.134 local terms energy: -128.465725 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -587.834484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.834484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.088142 (E_RNA) where: Base-Base interactions energy: -426.499 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.000 local terms energy: -161.588579 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -50.433 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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -588.612429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.612429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.764187 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.001 local terms energy: -154.683239 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -48.892 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: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -577.753331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.753331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.005854 (E_RNA) where: Base-Base interactions energy: -425.218 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.001 local terms energy: -152.786518 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -549.831052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.831052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.218892 (E_RNA) where: Base-Base interactions energy: -396.770 where: short stacking energy: -147.249 Base-Backbone interact. energy: 0.436 local terms energy: -153.884936 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -43.755 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: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -533.594461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.594461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.992411 (E_RNA) where: Base-Base interactions energy: -393.061 where: short stacking energy: -146.701 Base-Backbone interact. energy: 1.520 local terms energy: -142.450639 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -38.994 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: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -563.338219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.338219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.816428 (E_RNA) where: Base-Base interactions energy: -410.768 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.001 local terms energy: -153.047224 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -49.303 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: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -549.654524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.654524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.073516 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.026 local terms energy: -142.871352 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -49.694 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: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -457.635589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.635589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.469882 (E_RNA) where: Base-Base interactions energy: -341.915 where: short stacking energy: -123.132 Base-Backbone interact. energy: 3.418 local terms energy: -121.972726 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -487.019907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.019907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.755717 (E_RNA) where: Base-Base interactions energy: -363.325 where: short stacking energy: -130.067 Base-Backbone interact. energy: -0.609 local terms energy: -123.821989 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -37.383 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: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -456.212565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.212565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.101524 (E_RNA) where: Base-Base interactions energy: -329.881 where: short stacking energy: -122.159 Base-Backbone interact. energy: -0.231 local terms energy: -128.989093 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -587.533902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.533902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.802854 (E_RNA) where: Base-Base interactions energy: -428.175 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.001 local terms energy: -159.626804 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -588.182019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.182019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.507568 (E_RNA) where: Base-Base interactions energy: -424.201 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.001 local terms energy: -164.305933 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -51.603 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: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -575.487808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.487808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.814109 (E_RNA) where: Base-Base interactions energy: -415.313 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.004 local terms energy: -160.497747 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -551.590184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.590184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.823734 (E_RNA) where: Base-Base interactions energy: -400.919 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.666 local terms energy: -150.238522 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -44.524 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: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -525.831919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.831919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.355122 (E_RNA) where: Base-Base interactions energy: -383.845 where: short stacking energy: -142.429 Base-Backbone interact. energy: -0.015 local terms energy: -142.494653 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -44.214 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: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -555.748745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.748745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.063160 (E_RNA) where: Base-Base interactions energy: -406.409 where: short stacking energy: -154.065 Base-Backbone interact. energy: -0.001 local terms energy: -149.653182 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -47.104 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: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -557.559783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.559783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618455 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.006 local terms energy: -145.315710 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -486.944986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.944986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.331986 (E_RNA) where: Base-Base interactions energy: -361.599 where: short stacking energy: -133.434 Base-Backbone interact. energy: -0.108 local terms energy: -126.083219 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -467.341842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.341842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.821646 (E_RNA) where: Base-Base interactions energy: -356.718 where: short stacking energy: -135.981 Base-Backbone interact. energy: -1.026 local terms energy: -112.077798 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -440.449383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.449383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.285758 (E_RNA) where: Base-Base interactions energy: -318.495 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.940 local terms energy: -125.850651 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 4.836 (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: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -590.548781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.548781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.710894 (E_RNA) where: Base-Base interactions energy: -422.234 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.291 local terms energy: -168.185829 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -48.419 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: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -580.716562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.716562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.145059 (E_RNA) where: Base-Base interactions energy: -419.778 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.003 local terms energy: -161.364007 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.220 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -573.042840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.042840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.177064 (E_RNA) where: Base-Base interactions energy: -420.618 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.021 local terms energy: -152.538468 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.134 (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: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -544.891889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.891889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.187012 (E_RNA) where: Base-Base interactions energy: -400.294 where: short stacking energy: -146.623 Base-Backbone interact. energy: 2.542 local terms energy: -147.434387 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -41.799 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: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -570.056147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.056147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.403527 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -163.725 Base-Backbone interact. energy: 0.451 local terms energy: -154.825732 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.735 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: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -545.211853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.211853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.337072 (E_RNA) where: Base-Base interactions energy: -400.166 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.057 local terms energy: -146.113766 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -49.039 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -555.142962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.142962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.923152 (E_RNA) where: Base-Base interactions energy: -401.289 where: short stacking energy: -150.271 Base-Backbone interact. energy: 2.169 local terms energy: -156.803922 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -51.071 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: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -497.231401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.231401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.637105 (E_RNA) where: Base-Base interactions energy: -368.812 where: short stacking energy: -143.761 Base-Backbone interact. energy: 2.485 local terms energy: -134.791755 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.482 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -471.637642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.637642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.016907 (E_RNA) where: Base-Base interactions energy: -345.061 where: short stacking energy: -129.835 Base-Backbone interact. energy: -0.158 local terms energy: -130.797569 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -446.097422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.097422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.514091 (E_RNA) where: Base-Base interactions energy: -343.371 where: short stacking energy: -126.756 Base-Backbone interact. energy: 2.234 local terms energy: -109.377111 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 4.417 (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: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -590.054515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.054515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.194701 (E_RNA) where: Base-Base interactions energy: -428.046 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.239 local terms energy: -162.047315 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -583.918338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.918338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.077004 (E_RNA) where: Base-Base interactions energy: -431.345 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.000 local terms energy: -152.731529 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.648 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: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -575.068635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.068635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.360334 (E_RNA) where: Base-Base interactions energy: -413.250 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.024 local terms energy: -162.086053 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -50.308 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: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -581.722541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.722541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.088876 (E_RNA) where: Base-Base interactions energy: -419.285 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.000 local terms energy: -162.803659 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -51.229 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: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -536.019414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.019414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.406718 (E_RNA) where: Base-Base interactions energy: -396.989 where: short stacking energy: -145.887 Base-Backbone interact. energy: 0.254 local terms energy: -139.671701 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -41.552 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: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -552.121408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.121408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.694606 (E_RNA) where: Base-Base interactions energy: -405.630 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.069 local terms energy: -146.995925 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -554.252544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.252544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.949068 (E_RNA) where: Base-Base interactions energy: -407.284 where: short stacking energy: -155.502 Base-Backbone interact. energy: -0.006 local terms energy: -147.658403 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -49.928 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: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -492.806822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.806822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.412365 (E_RNA) where: Base-Base interactions energy: -367.877 where: short stacking energy: -135.539 Base-Backbone interact. energy: 1.420 local terms energy: -129.505002 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -459.924368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.924368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.614355 (E_RNA) where: Base-Base interactions energy: -340.128 where: short stacking energy: -112.992 Base-Backbone interact. energy: -0.095 local terms energy: -120.390523 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -35.944 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: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -448.661140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.661140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.449982 (E_RNA) where: Base-Base interactions energy: -339.524 where: short stacking energy: -126.950 Base-Backbone interact. energy: -0.455 local terms energy: -116.470817 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 7.789 (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: 168 Temperature: 0.900000 Total energy: -586.754334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.754334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.861208 (E_RNA) where: Base-Base interactions energy: -423.061 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.021 local terms energy: -164.057758 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -592.176849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.176849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.449951 (E_RNA) where: Base-Base interactions energy: -428.330 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.002 local terms energy: -164.117547 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -49.473 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: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -573.382411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.382411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.732915 (E_RNA) where: Base-Base interactions energy: -421.828 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.027 local terms energy: -151.877483 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -51.139 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: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -569.221118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.221118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.539411 (E_RNA) where: Base-Base interactions energy: -411.479 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.003 local terms energy: -158.057656 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -49.599 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: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -559.602146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.602146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.893360 (E_RNA) where: Base-Base interactions energy: -411.769 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.045 local terms energy: -148.079398 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -50.752 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: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -508.233526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.233526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.993816 (E_RNA) where: Base-Base interactions energy: -373.180 where: short stacking energy: -137.227 Base-Backbone interact. energy: -0.707 local terms energy: -135.107227 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -40.375 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: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -547.880868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.880868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.304454 (E_RNA) where: Base-Base interactions energy: -389.455 where: short stacking energy: -146.554 Base-Backbone interact. energy: -0.011 local terms energy: -159.495778 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -495.969558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.969558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.272754 (E_RNA) where: Base-Base interactions energy: -366.254 where: short stacking energy: -131.704 Base-Backbone interact. energy: -0.454 local terms energy: -132.186811 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -479.252686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.252686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.383952 (E_RNA) where: Base-Base interactions energy: -350.346 where: short stacking energy: -137.346 Base-Backbone interact. energy: -0.212 local terms energy: -130.826322 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -435.712264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.712264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.008388 (E_RNA) where: Base-Base interactions energy: -323.685 where: short stacking energy: -120.857 Base-Backbone interact. energy: 2.287 local terms energy: -122.714747 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 8.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -588.872673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.872673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.168371 (E_RNA) where: Base-Base interactions energy: -425.064 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.001 local terms energy: -164.103029 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -49.433 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: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -580.765082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.765082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.855752 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.017 local terms energy: -158.100082 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. 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: -582.239041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.239041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.818355 (E_RNA) where: Base-Base interactions energy: -414.664 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.004 local terms energy: -168.149639 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -52.066 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: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -560.900111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.900111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.187181 (E_RNA) where: Base-Base interactions energy: -415.551 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.003 local terms energy: -145.632952 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -48.014 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: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -561.544450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.544450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.248291 (E_RNA) where: Base-Base interactions energy: -408.859 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.281 local terms energy: -153.108229 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -48.380 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: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -555.398464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.398464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.272879 (E_RNA) where: Base-Base interactions energy: -404.748 where: short stacking energy: -155.812 Base-Backbone interact. energy: -0.000 local terms energy: -151.524484 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -509.376521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.376521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.040492 (E_RNA) where: Base-Base interactions energy: -384.445 where: short stacking energy: -141.792 Base-Backbone interact. energy: -0.037 local terms energy: -125.558701 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -40.528 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: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -491.853650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.853650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.656360 (E_RNA) where: Base-Base interactions energy: -370.374 where: short stacking energy: -138.462 Base-Backbone interact. energy: 1.560 local terms energy: -125.009884 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -473.935860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.935860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.614673 (E_RNA) where: Base-Base interactions energy: -346.881 where: short stacking energy: -128.262 Base-Backbone interact. energy: 0.301 local terms energy: -131.035470 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -430.603042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.603042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.057949 (E_RNA) where: Base-Base interactions energy: -327.719 where: short stacking energy: -119.876 Base-Backbone interact. energy: 2.899 local terms energy: -113.237603 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 7.455 (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: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -585.337157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.337157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.437019 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.046 local terms energy: -157.770737 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -586.553526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.553526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.738671 (E_RNA) where: Base-Base interactions energy: -420.108 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.014 local terms energy: -166.616631 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -50.565 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: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -580.628504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.628504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.723729 (E_RNA) where: Base-Base interactions energy: -422.572 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.010 local terms energy: -158.141491 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -50.619 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: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -574.645357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.645357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.884708 (E_RNA) where: Base-Base interactions energy: -417.065 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.004 local terms energy: -157.815748 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -52.454 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: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -558.168115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.168115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.549013 (E_RNA) where: Base-Base interactions energy: -402.457 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.002 local terms energy: -156.090360 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.805 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: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -555.585059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.585059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.080071 (E_RNA) where: Base-Base interactions energy: -401.781 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.001 local terms energy: -155.709856 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -511.832378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.832378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.157777 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -138.930 Base-Backbone interact. energy: 1.550 local terms energy: -129.061622 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -38.957 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: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -479.229734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.229734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.428234 (E_RNA) where: Base-Base interactions energy: -362.479 where: short stacking energy: -132.186 Base-Backbone interact. energy: 0.316 local terms energy: -128.059666 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.795 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -438.118413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.118413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.791802 (E_RNA) where: Base-Base interactions energy: -320.918 where: short stacking energy: -123.291 Base-Backbone interact. energy: 0.050 local terms energy: -124.923526 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 7.673 (S_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: -450.920295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.920295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.355604 (E_RNA) where: Base-Base interactions energy: -340.335 where: short stacking energy: -125.736 Base-Backbone interact. energy: -1.169 local terms energy: -111.851565 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -584.396441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.396441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.177662 (E_RNA) where: Base-Base interactions energy: -424.965 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.306 local terms energy: -159.906728 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -49.899 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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -576.900894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.900894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.965740 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.001 local terms energy: -149.648810 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -48.856 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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -574.271824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.714150 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.002 local terms energy: -148.609586 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -51.551 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: 171 Temperature: 1.050000 Total energy: -575.067789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.067789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.254865 (E_RNA) where: Base-Base interactions energy: -418.183 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.000 local terms energy: -157.071717 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -561.271584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.271584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.554245 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.002 local terms energy: -145.926115 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -46.993 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: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -511.162872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.162872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.250254 (E_RNA) where: Base-Base interactions energy: -370.171 where: short stacking energy: -139.992 Base-Backbone interact. energy: -0.035 local terms energy: -142.043632 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -41.169 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: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -556.312958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.312958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.613230 (E_RNA) where: Base-Base interactions energy: -408.843 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.004 local terms energy: -147.766020 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -47.120 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: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -463.299146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.299146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.780230 (E_RNA) where: Base-Base interactions energy: -341.113 where: short stacking energy: -128.452 Base-Backbone interact. energy: -0.733 local terms energy: -123.934390 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -464.022626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.022626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.593215 (E_RNA) where: Base-Base interactions energy: -350.233 where: short stacking energy: -128.070 Base-Backbone interact. energy: 0.067 local terms energy: -117.430809 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -436.655597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.655597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.589979 (E_RNA) where: Base-Base interactions energy: -335.586 where: short stacking energy: -120.554 Base-Backbone interact. energy: 1.285 local terms energy: -105.289228 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -597.038365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.038365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.244023 (E_RNA) where: Base-Base interactions energy: -425.910 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.002 local terms energy: -171.331838 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -581.607274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.607274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.723180 (E_RNA) where: Base-Base interactions energy: -424.663 where: short stacking energy: -161.901 Base-Backbone interact. energy: 0.033 local terms energy: -157.113677 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -576.294029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.294029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.439373 (E_RNA) where: Base-Base interactions energy: -419.640 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.001 local terms energy: -156.798612 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -51.044 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: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -569.931348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.931348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.147066 (E_RNA) where: Base-Base interactions energy: -413.357 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.006 local terms energy: -156.783530 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -47.953 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: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -559.365899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.365899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.706494 (E_RNA) where: Base-Base interactions energy: -415.829 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.021 local terms energy: -143.856778 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -49.225 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: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -518.564632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.564632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.568680 (E_RNA) where: Base-Base interactions energy: -382.443 where: short stacking energy: -138.430 Base-Backbone interact. energy: 0.844 local terms energy: -137.969180 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -43.302 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: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -548.851630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.851630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.371342 (E_RNA) where: Base-Base interactions energy: -404.496 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.178 local terms energy: -144.697975 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.218 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: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -461.060726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.060726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.887910 (E_RNA) where: Base-Base interactions energy: -338.400 where: short stacking energy: -128.590 Base-Backbone interact. energy: -0.283 local terms energy: -130.205079 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 7.827 (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: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -488.717746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.717746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.727844 (E_RNA) where: Base-Base interactions energy: -356.512 where: short stacking energy: -128.744 Base-Backbone interact. energy: 0.979 local terms energy: -136.194990 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 3.010 (S_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: 172 Temperature: 1.350000 Total energy: -440.633942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.633942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.230848 (E_RNA) where: Base-Base interactions energy: -331.201 where: short stacking energy: -116.186 Base-Backbone interact. energy: -0.452 local terms energy: -111.577950 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -587.797515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.797515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.972832 (E_RNA) where: Base-Base interactions energy: -427.708 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.004 local terms energy: -160.261418 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -48.706 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: 173 Temperature: 0.950000 Total energy: -578.951590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.951590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.076820 (E_RNA) where: Base-Base interactions energy: -420.866 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.005 local terms energy: -158.205648 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -50.205 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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -577.929631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.929631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.270633 (E_RNA) where: Base-Base interactions energy: -428.320 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.005 local terms energy: -149.945657 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -52.118 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: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -568.223776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.223776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.738988 (E_RNA) where: Base-Base interactions energy: -403.582 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.000 local terms energy: -165.157184 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -569.077732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.077732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.269512 (E_RNA) where: Base-Base interactions energy: -411.372 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.140 local terms energy: -157.757526 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -48.194 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: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -559.044203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.044203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.224498 (E_RNA) where: Base-Base interactions energy: -408.823 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.001 local terms energy: -150.614053 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -515.552178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.552178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.964585 (E_RNA) where: Base-Base interactions energy: -376.247 where: short stacking energy: -131.319 Base-Backbone interact. energy: 0.098 local terms energy: -139.814983 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -40.740 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: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -505.021126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.021126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.585577 (E_RNA) where: Base-Base interactions energy: -370.249 where: short stacking energy: -139.453 Base-Backbone interact. energy: -0.322 local terms energy: -136.014720 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -42.699 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: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -456.154948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.154948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.673466 (E_RNA) where: Base-Base interactions energy: -332.562 where: short stacking energy: -136.676 Base-Backbone interact. energy: 0.249 local terms energy: -129.360442 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 5.519 (S_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: 173 Temperature: 1.350000 Total energy: -455.400602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.400602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.281497 (E_RNA) where: Base-Base interactions energy: -342.014 where: short stacking energy: -121.675 Base-Backbone interact. energy: -0.653 local terms energy: -116.614365 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 3.881 (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: 174 Temperature: 0.900000 Total energy: -590.224139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.224139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.385257 (E_RNA) where: Base-Base interactions energy: -423.004 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.008 local terms energy: -167.372516 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -575.548396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.548396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.138396 (E_RNA) where: Base-Base interactions energy: -413.034 where: short stacking energy: -157.426 Base-Backbone interact. energy: -0.002 local terms energy: -163.102618 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.029 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: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -580.679691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.679691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.000944 (E_RNA) where: Base-Base interactions energy: -420.204 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.005 local terms energy: -160.792025 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -49.218 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: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -582.371696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.371696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.097415 (E_RNA) where: Base-Base interactions energy: -419.557 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.001 local terms energy: -163.540096 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -53.529 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: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -568.630360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.630360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.830756 (E_RNA) where: Base-Base interactions energy: -414.081 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.001 local terms energy: -154.748849 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -48.307 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: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -558.525600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.525600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.888829 (E_RNA) where: Base-Base interactions energy: -411.187 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.001 local terms energy: -147.700717 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -523.725414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.725414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.447522 (E_RNA) where: Base-Base interactions energy: -398.599 where: short stacking energy: -152.003 Base-Backbone interact. energy: -0.178 local terms energy: -125.670819 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -42.280 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: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -499.680789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.680789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.893708 (E_RNA) where: Base-Base interactions energy: -380.713 where: short stacking energy: -139.711 Base-Backbone interact. energy: -0.284 local terms energy: -121.363162 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -459.755729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.755729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.423847 (E_RNA) where: Base-Base interactions energy: -336.871 where: short stacking energy: -129.476 Base-Backbone interact. energy: 5.647 local terms energy: -133.199352 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -446.328647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.328647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.428479 (E_RNA) where: Base-Base interactions energy: -340.383 where: short stacking energy: -118.483 Base-Backbone interact. energy: 5.541 local terms energy: -114.586259 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -595.324674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.324674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.745183 (E_RNA) where: Base-Base interactions energy: -426.550 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.000 local terms energy: -169.195158 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -584.230573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.230573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.465596 (E_RNA) where: Base-Base interactions energy: -423.551 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.003 local terms energy: -160.911553 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -50.789 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: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -579.693878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.693878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.182011 (E_RNA) where: Base-Base interactions energy: -424.225 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.006 local terms energy: -155.950307 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -49.183 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: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -571.842410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.842410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.200806 (E_RNA) where: Base-Base interactions energy: -414.109 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.001 local terms energy: -158.090873 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -555.216130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.216130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.372061 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.001 local terms energy: -145.317792 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -49.177 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: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -563.728744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.728744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.068204 (E_RNA) where: Base-Base interactions energy: -414.706 where: short stacking energy: -153.372 Base-Backbone interact. energy: -0.183 local terms energy: -149.179502 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -48.548 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: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -528.653172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.653172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.306976 (E_RNA) where: Base-Base interactions energy: -387.566 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.004 local terms energy: -141.737098 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -44.139 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: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -500.457699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.457699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.829663 (E_RNA) where: Base-Base interactions energy: -368.845 where: short stacking energy: -136.754 Base-Backbone interact. energy: 1.296 local terms energy: -135.281166 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -471.330682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.330682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.091305 (E_RNA) where: Base-Base interactions energy: -354.346 where: short stacking energy: -129.230 Base-Backbone interact. energy: -0.618 local terms energy: -118.127439 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -433.173368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.173368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.635750 (E_RNA) where: Base-Base interactions energy: -311.540 where: short stacking energy: -110.550 Base-Backbone interact. energy: -0.167 local terms energy: -123.928666 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -34.486 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: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -595.473063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.473063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.772968 (E_RNA) where: Base-Base interactions energy: -434.559 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.000 local terms energy: -161.213250 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -583.147908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.147908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.302334 (E_RNA) where: Base-Base interactions energy: -423.071 where: short stacking energy: -162.494 Base-Backbone interact. energy: 0.053 local terms energy: -160.284492 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -50.857 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: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -578.904798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.904798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.183805 (E_RNA) where: Base-Base interactions energy: -419.287 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.240 local terms energy: -159.656548 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -50.383 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: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -571.100406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.100406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.495014 (E_RNA) where: Base-Base interactions energy: -412.799 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.020 local terms energy: -158.675777 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -51.234 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: 176 Temperature: 1.100000 Total energy: -574.357854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.357854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.749723 (E_RNA) where: Base-Base interactions energy: -416.936 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.002 local terms energy: -157.812590 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -565.919717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.919717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.282747 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.001 local terms energy: -151.968443 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -521.409957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.409957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.766895 (E_RNA) where: Base-Base interactions energy: -382.121 where: short stacking energy: -145.353 Base-Backbone interact. energy: -0.045 local terms energy: -139.600952 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -43.035 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: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -492.392166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.392166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.242803 (E_RNA) where: Base-Base interactions energy: -358.362 where: short stacking energy: -138.689 Base-Backbone interact. energy: 0.525 local terms energy: -138.406238 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -451.473510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.473510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.200599 (E_RNA) where: Base-Base interactions energy: -326.977 where: short stacking energy: -117.675 Base-Backbone interact. energy: -0.061 local terms energy: -129.162749 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 4.727 (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: 176 Temperature: 1.350000 Total energy: -423.690404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.690404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.539906 (E_RNA) where: Base-Base interactions energy: -303.619 where: short stacking energy: -110.712 Base-Backbone interact. energy: -1.928 local terms energy: -124.992240 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -585.816051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.816051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.973354 (E_RNA) where: Base-Base interactions energy: -430.224 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.016 local terms energy: -155.733787 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -49.187 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: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -582.714467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.714467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949716 (E_RNA) where: Base-Base interactions energy: -421.735 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.045 local terms energy: -161.169955 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -48.602 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: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -583.267098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.267098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.719610 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -157.073 Base-Backbone interact. energy: -0.004 local terms energy: -171.084976 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -578.599456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.599456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.026216 (E_RNA) where: Base-Base interactions energy: -418.660 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.165 local terms energy: -160.200669 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -51.987 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: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -563.886935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.886935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.168253 (E_RNA) where: Base-Base interactions energy: -403.272 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.588 local terms energy: -160.308557 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -48.980 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: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -565.140150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.140150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.153023 (E_RNA) where: Base-Base interactions energy: -407.418 where: short stacking energy: -160.900 Base-Backbone interact. energy: -0.001 local terms energy: -158.734314 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -49.493 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: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -530.806637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.806637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.017077 (E_RNA) where: Base-Base interactions energy: -392.900 where: short stacking energy: -148.494 Base-Backbone interact. energy: 1.341 local terms energy: -139.457978 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -43.826 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: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -474.273670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.273670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.402187 (E_RNA) where: Base-Base interactions energy: -356.111 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.512 local terms energy: -120.779276 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -484.606457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.606457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.035343 (E_RNA) where: Base-Base interactions energy: -355.856 where: short stacking energy: -129.394 Base-Backbone interact. energy: 1.620 local terms energy: -131.798937 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -415.143288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.143288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.132344 (E_RNA) where: Base-Base interactions energy: -313.894 where: short stacking energy: -109.811 Base-Backbone interact. energy: -0.783 local terms energy: -105.455525 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 4.989 (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: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -582.465830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.465830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.758627 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.293 local terms energy: -159.424500 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -50.436 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: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -587.601364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.601364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.701562 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.001 local terms energy: -159.156184 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -577.782126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.782126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.923371 (E_RNA) where: Base-Base interactions energy: -424.750 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.047 local terms energy: -153.127119 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -49.879 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: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -582.290335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.290335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.639786 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.002 local terms energy: -161.384820 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -51.222 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: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -563.420147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.420147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.554987 (E_RNA) where: Base-Base interactions energy: -408.999 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.003 local terms energy: -154.552657 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.574 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: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -560.235755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.235755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.376300 (E_RNA) where: Base-Base interactions energy: -412.822 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.002 local terms energy: -148.887944 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -483.240505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.240505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.508911 (E_RNA) where: Base-Base interactions energy: -350.990 where: short stacking energy: -128.303 Base-Backbone interact. energy: -0.361 local terms energy: -134.158025 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -529.244618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.244618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.019675 (E_RNA) where: Base-Base interactions energy: -392.581 where: short stacking energy: -149.188 Base-Backbone interact. energy: -0.484 local terms energy: -136.954486 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -47.302 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: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -464.871075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.871075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.115168 (E_RNA) where: Base-Base interactions energy: -343.521 where: short stacking energy: -130.170 Base-Backbone interact. energy: -0.555 local terms energy: -123.156053 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -454.510259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.510259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.019839 (E_RNA) where: Base-Base interactions energy: -333.555 where: short stacking energy: -130.206 Base-Backbone interact. energy: 0.339 local terms energy: -126.803343 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 5.510 (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: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -584.430625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.430625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.564368 (E_RNA) where: Base-Base interactions energy: -422.643 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.001 local terms energy: -161.920884 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -585.052141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.052141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.448179 (E_RNA) where: Base-Base interactions energy: -419.570 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.055 local terms energy: -165.822732 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -51.157 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: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -580.623458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.623458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.860322 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -174.424 Base-Backbone interact. energy: -0.001 local terms energy: -148.358707 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -48.682 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: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -577.844673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.844673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.224926 (E_RNA) where: Base-Base interactions energy: -424.827 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.047 local terms energy: -153.351320 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.872 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: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -566.119398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.119398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.390442 (E_RNA) where: Base-Base interactions energy: -413.125 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.000 local terms energy: -153.264758 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -47.998 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: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -557.446344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.446344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.834100 (E_RNA) where: Base-Base interactions energy: -405.089 where: short stacking energy: -156.059 Base-Backbone interact. energy: -0.001 local terms energy: -152.744463 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -50.641 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: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -520.575796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.575796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.328996 (E_RNA) where: Base-Base interactions energy: -380.204 where: short stacking energy: -141.303 Base-Backbone interact. energy: -0.873 local terms energy: -140.251829 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -37.368 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: 179 Temperature: 1.250000 Total energy: -470.780769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.780769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.595798 (E_RNA) where: Base-Base interactions energy: -331.613 where: short stacking energy: -123.349 Base-Backbone interact. energy: -0.013 local terms energy: -143.493410 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -521.582071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.582071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.337671 (E_RNA) where: Base-Base interactions energy: -387.190 where: short stacking energy: -149.530 Base-Backbone interact. energy: -0.001 local terms energy: -135.320064 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -440.225768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.225768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.821576 (E_RNA) where: Base-Base interactions energy: -323.078 where: short stacking energy: -121.137 Base-Backbone interact. energy: 0.976 local terms energy: -125.985314 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -591.416849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.416849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.619509 (E_RNA) where: Base-Base interactions energy: -419.815 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.335 local terms energy: -171.469414 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.578 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: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -582.510672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.510672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.527803 (E_RNA) where: Base-Base interactions energy: -418.356 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.652 local terms energy: -163.519717 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -582.098709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.098709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.291623 (E_RNA) where: Base-Base interactions energy: -416.940 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.008 local terms energy: -166.058654 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -570.139764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.139764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.657131 (E_RNA) where: Base-Base interactions energy: -416.919 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.001 local terms energy: -153.737624 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -572.327178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.327178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.600760 (E_RNA) where: Base-Base interactions energy: -415.168 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.001 local terms energy: -157.431107 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -49.842 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: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -560.009321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.009321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.072240 (E_RNA) where: Base-Base interactions energy: -398.407 where: short stacking energy: -147.172 Base-Backbone interact. energy: -0.214 local terms energy: -161.450935 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.063 (S_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: 180 Temperature: 1.200000 Total energy: -520.831634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.831634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.746098 (E_RNA) where: Base-Base interactions energy: -386.600 where: short stacking energy: -147.584 Base-Backbone interact. energy: -1.007 local terms energy: -134.139577 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -39.955 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: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -487.191722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.191722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.568519 (E_RNA) where: Base-Base interactions energy: -376.604 where: short stacking energy: -136.264 Base-Backbone interact. energy: 0.007 local terms energy: -115.180710 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -522.773109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.773109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.352749 (E_RNA) where: Base-Base interactions energy: -388.931 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.035 local terms energy: -134.387112 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -444.469940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.469940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.977633 (E_RNA) where: Base-Base interactions energy: -327.376 where: short stacking energy: -125.264 Base-Backbone interact. energy: 0.110 local terms energy: -128.385860 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 8.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.674 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -585.539226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.539226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.769432 (E_RNA) where: Base-Base interactions energy: -429.768 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.003 local terms energy: -155.998381 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -50.062 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: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -575.185623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.185623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.244187 (E_RNA) where: Base-Base interactions energy: -413.878 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.231 local terms energy: -162.827089 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -579.324540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.324540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.749449 (E_RNA) where: Base-Base interactions energy: -420.179 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.001 local terms energy: -159.569585 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -50.095 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -591.781296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.781296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.001009 (E_RNA) where: Base-Base interactions energy: -426.061 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.001 local terms energy: -165.938478 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -50.472 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: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -568.524810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.524810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.995002 (E_RNA) where: Base-Base interactions energy: -416.465 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.002 local terms energy: -152.527828 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -50.517 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: 181 Temperature: 1.150000 Total energy: -566.384203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.384203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.622839 (E_RNA) where: Base-Base interactions energy: -416.580 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.002 local terms energy: -150.040356 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -50.890 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: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -515.186872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.186872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.104954 (E_RNA) where: Base-Base interactions energy: -380.674 where: short stacking energy: -145.409 Base-Backbone interact. energy: 0.173 local terms energy: -135.604532 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -40.975 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: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -540.793316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.793316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.014451 (E_RNA) where: Base-Base interactions energy: -409.293 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.002 local terms energy: -132.348281 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -469.079218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.079218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.751241 (E_RNA) where: Base-Base interactions energy: -350.953 where: short stacking energy: -131.781 Base-Backbone interact. energy: -0.611 local terms energy: -121.187627 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -457.968523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.968523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.383309 (E_RNA) where: Base-Base interactions energy: -336.925 where: short stacking energy: -128.750 Base-Backbone interact. energy: -0.122 local terms energy: -127.336040 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 6.415 (S_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: 182 Temperature: 0.900000 Total energy: -586.207473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.207473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.480653 (E_RNA) where: Base-Base interactions energy: -434.368 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.003 local terms energy: -152.787812 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -582.489438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.489438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.697610 (E_RNA) where: Base-Base interactions energy: -420.490 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.123 local terms energy: -162.085296 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.138 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: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -575.685485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.685485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.826452 (E_RNA) where: Base-Base interactions energy: -410.499 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.300 local terms energy: -165.027083 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -49.119 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: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -568.679853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.679853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.880896 (E_RNA) where: Base-Base interactions energy: -414.225 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.218 local terms energy: -154.437748 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -50.734 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: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -570.957267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.957267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.262299 (E_RNA) where: Base-Base interactions energy: -414.129 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.041 local terms energy: -157.091596 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -562.354429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.354429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.643125 (E_RNA) where: Base-Base interactions energy: -412.088 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.008 local terms energy: -150.547081 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -47.899 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: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -538.323013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.323013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.261326 (E_RNA) where: Base-Base interactions energy: -399.096 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.002 local terms energy: -140.163244 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -48.365 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: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -507.703201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.703201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.879604 (E_RNA) where: Base-Base interactions energy: -368.411 where: short stacking energy: -133.581 Base-Backbone interact. energy: -0.551 local terms energy: -138.917492 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -550.159107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.159107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.222418 (E_RNA) where: Base-Base interactions energy: -400.821 where: short stacking energy: -155.145 Base-Backbone interact. energy: 0.278 local terms energy: -151.141317 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -469.766988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.766988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.722584 (E_RNA) where: Base-Base interactions energy: -353.425 where: short stacking energy: -126.851 Base-Backbone interact. energy: -1.613 local terms energy: -116.880317 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -582.420386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.420386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.973727 (E_RNA) where: Base-Base interactions energy: -426.449 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.003 local terms energy: -158.057828 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -580.793561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.793561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.062938 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.002 local terms energy: -160.358595 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -565.986747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.986747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.134675 (E_RNA) where: Base-Base interactions energy: -417.030 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.003 local terms energy: -149.101803 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -585.851632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.851632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.300534 (E_RNA) where: Base-Base interactions energy: -418.535 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.001 local terms energy: -167.764555 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -48.198 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: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -572.443607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.443607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.987181 (E_RNA) where: Base-Base interactions energy: -409.292 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.001 local terms energy: -163.693531 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -48.186 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: 183 Temperature: 1.150000 Total energy: -562.878496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.878496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.599264 (E_RNA) where: Base-Base interactions energy: -410.041 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.009 local terms energy: -153.549810 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -47.740 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: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -545.411015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.411015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.151473 (E_RNA) where: Base-Base interactions energy: -399.338 where: short stacking energy: -153.571 Base-Backbone interact. energy: -0.127 local terms energy: -147.683962 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -538.615318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.615318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.019614 (E_RNA) where: Base-Base interactions energy: -399.339 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.077 local terms energy: -139.603760 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -49.219 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: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -478.390576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.390576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.244072 (E_RNA) where: Base-Base interactions energy: -353.113 where: short stacking energy: -125.562 Base-Backbone interact. energy: 0.146 local terms energy: -126.277237 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -39.847 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: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -466.578460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.578460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.498832 (E_RNA) where: Base-Base interactions energy: -350.121 where: short stacking energy: -128.413 Base-Backbone interact. energy: 1.276 local terms energy: -120.414382 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -587.160775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.160775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556938 (E_RNA) where: Base-Base interactions energy: -431.235 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.123 local terms energy: -156.199055 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -51.202 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: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -579.589006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.589006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.666933 (E_RNA) where: Base-Base interactions energy: -424.560 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.001 local terms energy: -155.845096 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -582.486253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.486253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.992571 (E_RNA) where: Base-Base interactions energy: -413.433 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.123 local terms energy: -169.437384 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -564.393209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.393209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.559222 (E_RNA) where: Base-Base interactions energy: -416.046 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.282 local terms energy: -148.231065 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -574.865914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.865914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.876240 (E_RNA) where: Base-Base interactions energy: -423.787 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.002 local terms energy: -151.087151 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -553.283373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.283373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.099071 (E_RNA) where: Base-Base interactions energy: -400.854 where: short stacking energy: -151.397 Base-Backbone interact. energy: -0.002 local terms energy: -153.243145 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -48.740 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: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -561.863200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.863200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.123067 (E_RNA) where: Base-Base interactions energy: -409.903 where: short stacking energy: -155.272 Base-Backbone interact. energy: -0.001 local terms energy: -152.749498 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -549.808006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.808006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.313892 (E_RNA) where: Base-Base interactions energy: -399.572 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.616 local terms energy: -150.397860 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -483.962622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.962622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.293051 (E_RNA) where: Base-Base interactions energy: -364.815 where: short stacking energy: -128.095 Base-Backbone interact. energy: 2.679 local terms energy: -125.513339 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.356 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -454.994959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.994959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.949164 (E_RNA) where: Base-Base interactions energy: -329.537 where: short stacking energy: -117.937 Base-Backbone interact. energy: 0.718 local terms energy: -127.129969 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -34.600 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: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -594.177649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.177649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.374919 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.002 local terms energy: -169.575907 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -51.778 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: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -587.600487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.600487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.823517 (E_RNA) where: Base-Base interactions energy: -422.686 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.000 local terms energy: -165.136751 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -50.587 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: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -572.996901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.996901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.112532 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.001 local terms energy: -161.027245 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -580.998670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.998670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.323866 (E_RNA) where: Base-Base interactions energy: -421.442 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.321 local terms energy: -159.560672 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -49.518 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: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -566.446596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.446596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.804979 (E_RNA) where: Base-Base interactions energy: -418.937 where: short stacking energy: -158.244 Base-Backbone interact. energy: -0.017 local terms energy: -147.961536 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -556.033496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.033496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.483876 (E_RNA) where: Base-Base interactions energy: -394.833 where: short stacking energy: -147.976 Base-Backbone interact. energy: -0.006 local terms energy: -161.645158 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -50.985 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: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -542.128908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.128908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556372 (E_RNA) where: Base-Base interactions energy: -399.325 where: short stacking energy: -148.767 Base-Backbone interact. energy: -0.125 local terms energy: -143.107073 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -47.748 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: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -540.119814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.119814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.329383 (E_RNA) where: Base-Base interactions energy: -404.924 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.306 local terms energy: -135.099425 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -46.548 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: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -482.850751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.850751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.301966 (E_RNA) where: Base-Base interactions energy: -369.697 where: short stacking energy: -135.301 Base-Backbone interact. energy: -0.543 local terms energy: -114.062427 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -35.619 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: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -461.487660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.487660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.111542 (E_RNA) where: Base-Base interactions energy: -351.680 where: short stacking energy: -134.288 Base-Backbone interact. energy: 5.681 local terms energy: -117.112166 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -592.104027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.104027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.387619 (E_RNA) where: Base-Base interactions energy: -435.946 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.022 local terms energy: -156.419730 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -588.308210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.308210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512939 (E_RNA) where: Base-Base interactions energy: -432.909 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.124 local terms energy: -155.480436 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -52.846 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: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -586.842688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.842688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.064603 (E_RNA) where: Base-Base interactions energy: -416.969 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.013 local terms energy: -170.082818 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.222 (S_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: 186 Temperature: 1.050000 Total energy: -561.450629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.450629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.124133 (E_RNA) where: Base-Base interactions energy: -409.552 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.004 local terms energy: -153.381045 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -559.312923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.312923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.554291 (E_RNA) where: Base-Base interactions energy: -409.608 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.002 local terms energy: -149.945256 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -47.014 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: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -551.604346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.604346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.952173 (E_RNA) where: Base-Base interactions energy: -396.871 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.004 local terms energy: -155.077142 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -49.233 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: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -550.669982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.669982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.111078 (E_RNA) where: Base-Base interactions energy: -410.401 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.002 local terms energy: -140.708118 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -533.588080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.588080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.815157 (E_RNA) where: Base-Base interactions energy: -407.201 where: short stacking energy: -153.873 Base-Backbone interact. energy: -0.005 local terms energy: -126.608865 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -46.451 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: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -487.114007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.114007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.539650 (E_RNA) where: Base-Base interactions energy: -359.004 where: short stacking energy: -124.002 Base-Backbone interact. energy: 0.262 local terms energy: -128.798039 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -38.764 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: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -444.350352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.350352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.590413 (E_RNA) where: Base-Base interactions energy: -338.677 where: short stacking energy: -118.870 Base-Backbone interact. energy: 0.728 local terms energy: -110.640976 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -591.153529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.153529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.346466 (E_RNA) where: Base-Base interactions energy: -426.004 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.001 local terms energy: -165.341412 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -49.290 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: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -583.377131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.377131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.840132 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.001 local terms energy: -162.099903 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -581.162674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.162674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.431354 (E_RNA) where: Base-Base interactions energy: -421.011 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.131 local terms energy: -160.289487 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -50.471 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: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -586.110673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.110673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.822344 (E_RNA) where: Base-Base interactions energy: -425.555 where: short stacking energy: -164.423 Base-Backbone interact. energy: 0.837 local terms energy: -162.104792 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -48.618 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: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -564.493770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.493770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.671680 (E_RNA) where: Base-Base interactions energy: -409.359 where: short stacking energy: -148.951 Base-Backbone interact. energy: -0.006 local terms energy: -155.737928 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -560.896580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.896580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.068952 (E_RNA) where: Base-Base interactions energy: -416.121 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.001 local terms energy: -144.947232 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -48.818 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: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -554.249088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.249088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.320385 (E_RNA) where: Base-Base interactions energy: -402.346 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.001 local terms energy: -151.973745 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -492.258731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.258731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.493395 (E_RNA) where: Base-Base interactions energy: -359.802 where: short stacking energy: -125.603 Base-Backbone interact. energy: 1.517 local terms energy: -136.208469 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 2.235 (S_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: 187 Temperature: 1.300000 Total energy: -524.770041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.770041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.460366 (E_RNA) where: Base-Base interactions energy: -379.530 where: short stacking energy: -147.660 Base-Backbone interact. energy: -0.042 local terms energy: -145.887953 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -46.230 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: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -485.556105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.556105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.715979 (E_RNA) where: Base-Base interactions energy: -359.168 where: short stacking energy: -130.826 Base-Backbone interact. energy: -0.511 local terms energy: -132.036422 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 6.160 (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: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -598.076831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.076831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.225752 (E_RNA) where: Base-Base interactions energy: -431.242 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.001 local terms energy: -166.983150 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -52.904 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: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -588.952846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.952846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.238289 (E_RNA) where: Base-Base interactions energy: -421.364 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.003 local terms energy: -167.871941 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -52.427 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: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -577.404460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.404460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.647493 (E_RNA) where: Base-Base interactions energy: -420.123 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.445 local terms energy: -157.079217 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -47.235 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: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -571.592131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.592131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.132224 (E_RNA) where: Base-Base interactions energy: -413.093 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.249 local terms energy: -158.790731 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -47.318 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: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -564.362605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.362605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.484385 (E_RNA) where: Base-Base interactions energy: -405.361 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.002 local terms energy: -159.121634 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.122 (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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -556.624632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.624632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.358238 (E_RNA) where: Base-Base interactions energy: -414.051 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.030 local terms energy: -147.209318 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.932 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -551.183951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.183951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.689695 (E_RNA) where: Base-Base interactions energy: -401.518 where: short stacking energy: -147.959 Base-Backbone interact. energy: -0.006 local terms energy: -150.166379 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -493.257026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.257026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.601977 (E_RNA) where: Base-Base interactions energy: -357.393 where: short stacking energy: -135.116 Base-Backbone interact. energy: -1.595 local terms energy: -136.613701 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -542.187675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.187675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.499806 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.235 local terms energy: -135.260736 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -47.953 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: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -470.791371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.791371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.321098 (E_RNA) where: Base-Base interactions energy: -343.201 where: short stacking energy: -126.185 Base-Backbone interact. energy: 1.095 local terms energy: -134.215027 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -593.006697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.006697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.068063 (E_RNA) where: Base-Base interactions energy: -427.917 where: short stacking energy: -165.181 Base-Backbone interact. energy: 0.197 local terms energy: -165.347508 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -595.328999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.328999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.897034 (E_RNA) where: Base-Base interactions energy: -426.185 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.004 local terms energy: -169.707527 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -580.092069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.092069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.265849 (E_RNA) where: Base-Base interactions energy: -418.335 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.001 local terms energy: -161.929709 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -577.448209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.448209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.085466 (E_RNA) where: Base-Base interactions energy: -417.329 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.042 local terms energy: -160.714726 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -50.657 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: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -568.513750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.513750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.590843 (E_RNA) where: Base-Base interactions energy: -411.130 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.001 local terms energy: -157.460243 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.077 (S_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: 189 Temperature: 1.150000 Total energy: -553.035031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.035031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.906041 (E_RNA) where: Base-Base interactions energy: -408.343 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.123 local terms energy: -145.440481 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -550.545346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.545346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.769548 (E_RNA) where: Base-Base interactions energy: -407.791 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.169 local terms energy: -142.808856 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -47.182 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: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -537.930891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.930891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.644353 (E_RNA) where: Base-Base interactions energy: -398.692 where: short stacking energy: -154.230 Base-Backbone interact. energy: -0.004 local terms energy: -139.949210 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -47.752 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: 189 Temperature: 1.300000 Total energy: -484.493156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.493156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.930965 (E_RNA) where: Base-Base interactions energy: -364.457 where: short stacking energy: -135.566 Base-Backbone interact. energy: -0.929 local terms energy: -121.544475 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -40.892 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: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -478.616659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.616659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.926247 (E_RNA) where: Base-Base interactions energy: -355.270 where: short stacking energy: -127.675 Base-Backbone interact. energy: 2.172 local terms energy: -129.827908 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 4.310 (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: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -601.250972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.250972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.370791 (E_RNA) where: Base-Base interactions energy: -436.254 where: short stacking energy: -174.627 Base-Backbone interact. energy: -0.001 local terms energy: -165.115716 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.120 (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: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -589.050108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.050108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.577202 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.002 local terms energy: -170.366579 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -576.391857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.391857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.579319 (E_RNA) where: Base-Base interactions energy: -420.572 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.005 local terms energy: -156.002843 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -569.425957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.425957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.955269 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.122 local terms energy: -154.996602 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.427 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: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -559.851052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.851052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.988169 (E_RNA) where: Base-Base interactions energy: -413.362 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.007 local terms energy: -146.619180 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.908 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: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -554.159165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.159165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.561548 (E_RNA) where: Base-Base interactions energy: -401.632 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.003 local terms energy: -152.926825 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -49.556 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: 190 Temperature: 1.200000 Total energy: -554.660117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.660117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.198415 (E_RNA) where: Base-Base interactions energy: -408.759 where: short stacking energy: -150.045 Base-Backbone interact. energy: -0.001 local terms energy: -151.218160 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.780 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -539.647195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.647195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.133599 (E_RNA) where: Base-Base interactions energy: -407.486 where: short stacking energy: -153.868 Base-Backbone interact. energy: -0.002 local terms energy: -132.645925 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -47.869 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: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -476.382872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.382872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.322266 (E_RNA) where: Base-Base interactions energy: -348.687 where: short stacking energy: -134.535 Base-Backbone interact. energy: 0.137 local terms energy: -128.772390 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -38.040 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: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -470.041231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.041231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.625870 (E_RNA) where: Base-Base interactions energy: -338.026 where: short stacking energy: -129.504 Base-Backbone interact. energy: 0.860 local terms energy: -134.459981 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -35.236 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: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -598.714842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.714842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.934623 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.204 local terms energy: -168.811484 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -52.497 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: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -578.628709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.628709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.909072 (E_RNA) where: Base-Base interactions energy: -416.687 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.242 local terms energy: -161.981053 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -585.258519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.258519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.466481 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.156 local terms energy: -168.110027 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -568.644174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.644174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.390417 (E_RNA) where: Base-Base interactions energy: -407.556 where: short stacking energy: -160.359 Base-Backbone interact. energy: 0.375 local terms energy: -162.208915 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -52.413 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: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -562.296910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.296910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.589480 (E_RNA) where: Base-Base interactions energy: -408.529 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.001 local terms energy: -154.059897 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -50.366 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: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -549.139871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.139871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.358632 (E_RNA) where: Base-Base interactions energy: -409.894 where: short stacking energy: -156.059 Base-Backbone interact. energy: -0.001 local terms energy: -139.464335 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -547.602878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.602878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.811593 (E_RNA) where: Base-Base interactions energy: -396.364 where: short stacking energy: -148.843 Base-Backbone interact. energy: -0.006 local terms energy: -151.441453 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -48.078 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: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -542.068704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.068704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.687395 (E_RNA) where: Base-Base interactions energy: -400.778 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.003 local terms energy: -141.907159 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -47.342 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: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -480.441684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.441684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.239120 (E_RNA) where: Base-Base interactions energy: -356.622 where: short stacking energy: -129.049 Base-Backbone interact. energy: -0.795 local terms energy: -123.821920 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -37.658 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: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -457.005240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.005240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.868659 (E_RNA) where: Base-Base interactions energy: -339.881 where: short stacking energy: -117.565 Base-Backbone interact. energy: -0.374 local terms energy: -119.613811 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -601.509366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.509366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.597951 (E_RNA) where: Base-Base interactions energy: -434.509 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.005 local terms energy: -167.083213 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -585.535554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.535554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.596012 (E_RNA) where: Base-Base interactions energy: -427.378 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.001 local terms energy: -158.217427 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -51.310 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: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -577.419031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.419031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.516000 (E_RNA) where: Base-Base interactions energy: -419.813 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.002 local terms energy: -157.701388 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -586.130109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.130109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.673697 (E_RNA) where: Base-Base interactions energy: -425.527 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.001 local terms energy: -161.145211 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -52.320 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: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -566.083429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.083429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.338842 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.162 local terms energy: -157.418454 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.488 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: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -555.289001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.289001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.866101 (E_RNA) where: Base-Base interactions energy: -403.238 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.200 local terms energy: -152.427849 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -48.957 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: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -545.781027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.781027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.086281 (E_RNA) where: Base-Base interactions energy: -401.639 where: short stacking energy: -149.454 Base-Backbone interact. energy: -0.004 local terms energy: -144.443509 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -541.822072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.822072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.367719 (E_RNA) where: Base-Base interactions energy: -392.753 where: short stacking energy: -153.016 Base-Backbone interact. energy: -0.001 local terms energy: -149.613700 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.668 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: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -479.109237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.109237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.181716 (E_RNA) where: Base-Base interactions energy: -348.000 where: short stacking energy: -125.968 Base-Backbone interact. energy: -0.254 local terms energy: -132.928046 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -36.614 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: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -467.736678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.736678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.057107 (E_RNA) where: Base-Base interactions energy: -346.963 where: short stacking energy: -122.105 Base-Backbone interact. energy: 4.218 local terms energy: -125.312183 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -38.911 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: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -591.676634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.676634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.031457 (E_RNA) where: Base-Base interactions energy: -423.213 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.000 local terms energy: -168.818061 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -584.418879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.418879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.834054 (E_RNA) where: Base-Base interactions energy: -421.495 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.001 local terms energy: -163.884103 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -583.897886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.897886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.264596 (E_RNA) where: Base-Base interactions energy: -421.848 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.244 local terms energy: -162.173467 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -52.224 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: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -577.579520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.579520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.859389 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.002 local terms energy: -168.328094 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.280 (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: 193 Temperature: 1.100000 Total energy: -568.152698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.152698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.325475 (E_RNA) where: Base-Base interactions energy: -414.415 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.001 local terms energy: -153.909041 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -48.464 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: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -571.670345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.670345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.898565 (E_RNA) where: Base-Base interactions energy: -412.929 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.042 local terms energy: -158.928112 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -49.773 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: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -545.730152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.730152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.361604 (E_RNA) where: Base-Base interactions energy: -395.894 where: short stacking energy: -153.228 Base-Backbone interact. energy: -0.000 local terms energy: -150.467539 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.903 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: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -548.753327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.753327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.166589 (E_RNA) where: Base-Base interactions energy: -396.748 where: short stacking energy: -140.500 Base-Backbone interact. energy: -0.216 local terms energy: -152.202898 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -471.807067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.807067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.184654 (E_RNA) where: Base-Base interactions energy: -354.561 where: short stacking energy: -133.904 Base-Backbone interact. energy: -0.775 local terms energy: -120.848159 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 4.378 (S_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: 193 Temperature: 1.350000 Total energy: -479.024979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.024979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.738992 (E_RNA) where: Base-Base interactions energy: -362.432 where: short stacking energy: -140.062 Base-Backbone interact. energy: 2.157 local terms energy: -123.464136 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -594.326957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.326957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.579713 (E_RNA) where: Base-Base interactions energy: -427.826 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.001 local terms energy: -166.752799 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -49.266 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: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -581.433511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.433511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.738520 (E_RNA) where: Base-Base interactions energy: -422.937 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.002 local terms energy: -158.799950 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -578.004542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.004542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.567001 (E_RNA) where: Base-Base interactions energy: -409.142 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.002 local terms energy: -169.423459 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.616 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: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -582.633013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.633013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.686657 (E_RNA) where: Base-Base interactions energy: -427.908 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.003 local terms energy: -154.775653 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -567.282340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.282340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.714699 (E_RNA) where: Base-Base interactions energy: -418.232 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.003 local terms energy: -149.480042 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -551.502565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.502565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.690305 (E_RNA) where: Base-Base interactions energy: -403.467 where: short stacking energy: -152.956 Base-Backbone interact. energy: -0.002 local terms energy: -148.221804 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -48.358 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: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -542.500219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.500219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.623110 (E_RNA) where: Base-Base interactions energy: -397.316 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.007 local terms energy: -145.299782 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -546.800053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.800053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.087002 (E_RNA) where: Base-Base interactions energy: -404.825 where: short stacking energy: -156.527 Base-Backbone interact. energy: 2.416 local terms energy: -144.677574 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -49.577 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: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -468.446574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.446574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.543359 (E_RNA) where: Base-Base interactions energy: -352.007 where: short stacking energy: -125.418 Base-Backbone interact. energy: -0.435 local terms energy: -119.100997 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 3.097 (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: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -465.260248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.260248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.581626 (E_RNA) where: Base-Base interactions energy: -354.259 where: short stacking energy: -132.577 Base-Backbone interact. energy: 0.921 local terms energy: -118.243000 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -588.299750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.299750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.678754 (E_RNA) where: Base-Base interactions energy: -426.061 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.025 local terms energy: -162.592966 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -50.174 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: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -583.476461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.476461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.847338 (E_RNA) where: Base-Base interactions energy: -419.955 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.001 local terms energy: -163.890701 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -50.720 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: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -580.112715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.112715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.547877 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.012 local terms energy: -161.779527 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.429 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: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -571.271918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.271918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.621990 (E_RNA) where: Base-Base interactions energy: -417.366 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.006 local terms energy: -154.250150 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -564.860462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.860462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.233696 (E_RNA) where: Base-Base interactions energy: -412.754 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.005 local terms energy: -152.473813 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -562.690107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.690107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.476825 (E_RNA) where: Base-Base interactions energy: -400.387 where: short stacking energy: -153.829 Base-Backbone interact. energy: -0.002 local terms energy: -163.087976 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -48.801 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: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -532.695646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.695646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.128851 (E_RNA) where: Base-Base interactions energy: -396.208 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.042 local terms energy: -136.879150 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -47.214 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: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -549.583228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.583228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.796134 (E_RNA) where: Base-Base interactions energy: -397.390 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.000 local terms energy: -152.406245 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.213 (S_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: 195 Temperature: 1.300000 Total energy: -486.921019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.921019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.609208 (E_RNA) where: Base-Base interactions energy: -363.493 where: short stacking energy: -128.225 Base-Backbone interact. energy: 2.285 local terms energy: -126.401121 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -38.948 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: 195 Temperature: 1.350000 Total energy: -471.957417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.957417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.015002 (E_RNA) where: Base-Base interactions energy: -362.402 where: short stacking energy: -132.562 Base-Backbone interact. energy: -0.007 local terms energy: -112.421124 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -590.637988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.637988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.742221 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.006 local terms energy: -160.377394 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -53.587 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: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -583.435075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.435075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.891306 (E_RNA) where: Base-Base interactions energy: -427.866 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.001 local terms energy: -156.023423 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -50.237 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: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -578.670048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.670048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.336699 (E_RNA) where: Base-Base interactions energy: -415.001 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.004 local terms energy: -164.331782 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -576.129921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.129921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.582466 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -164.503 Base-Backbone interact. energy: 1.437 local terms energy: -157.731744 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -50.688 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: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -570.431585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.431585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.551647 (E_RNA) where: Base-Base interactions energy: -423.987 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.005 local terms energy: -146.560095 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -562.075214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.075214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.989174 (E_RNA) where: Base-Base interactions energy: -416.553 where: short stacking energy: -160.462 Base-Backbone interact. energy: 0.048 local terms energy: -146.484212 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -556.449157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.449157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.785598 (E_RNA) where: Base-Base interactions energy: -405.404 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.002 local terms energy: -152.380319 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -49.314 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: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -534.046177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.046177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.490228 (E_RNA) where: Base-Base interactions energy: -397.995 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.005 local terms energy: -136.490576 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -45.488 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: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -504.130377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.130377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.593041 (E_RNA) where: Base-Base interactions energy: -371.127 where: short stacking energy: -134.510 Base-Backbone interact. energy: -0.371 local terms energy: -133.095786 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -39.558 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: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -481.758119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.758119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.711643 (E_RNA) where: Base-Base interactions energy: -358.010 where: short stacking energy: -130.281 Base-Backbone interact. energy: -0.365 local terms energy: -125.336870 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -40.296 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: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -592.391344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.391344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.679799 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.003 local terms energy: -162.992325 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -49.533 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: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -589.563286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.563286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.869123 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.001 local terms energy: -166.883134 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -52.011 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: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -584.885102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.885102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.244848 (E_RNA) where: Base-Base interactions energy: -426.356 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.001 local terms energy: -158.887375 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -49.246 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: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -572.944487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.944487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.183303 (E_RNA) where: Base-Base interactions energy: -413.062 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.005 local terms energy: -160.117063 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -49.952 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: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -563.643615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.643615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.820839 (E_RNA) where: Base-Base interactions energy: -415.434 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.123 local terms energy: -148.263653 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.177 (S_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: 197 Temperature: 1.150000 Total energy: -562.817664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.817664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.951057 (E_RNA) where: Base-Base interactions energy: -413.292 where: short stacking energy: -157.963 Base-Backbone interact. energy: 0.979 local terms energy: -150.637849 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.495 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: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -552.232236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.232236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.887425 (E_RNA) where: Base-Base interactions energy: -402.233 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.001 local terms energy: -150.654183 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.628 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: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -538.259874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.259874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.588839 (E_RNA) where: Base-Base interactions energy: -394.152 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.322 local terms energy: -144.114241 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -46.029 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: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -506.477053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.477053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.523012 (E_RNA) where: Base-Base interactions energy: -375.726 where: short stacking energy: -139.155 Base-Backbone interact. energy: 4.562 local terms energy: -136.358575 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -38.056 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: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -470.665229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.665229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.434040 (E_RNA) where: Base-Base interactions energy: -350.124 where: short stacking energy: -135.602 Base-Backbone interact. energy: 2.248 local terms energy: -126.007335 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -588.010572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.010572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.090964 (E_RNA) where: Base-Base interactions energy: -425.149 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.042 local terms energy: -162.899986 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.080 (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: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -581.036988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.036988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.189053 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.003 local terms energy: -168.547002 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -587.544673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.544673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.889969 (E_RNA) where: Base-Base interactions energy: -420.505 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.129 local terms energy: -167.255753 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -50.795 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: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -580.392795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.392795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.244462 (E_RNA) where: Base-Base interactions energy: -422.371 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.420 local terms energy: -158.453346 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -51.008 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: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -572.026924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.026924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.299090 (E_RNA) where: Base-Base interactions energy: -410.889 where: short stacking energy: -154.081 Base-Backbone interact. energy: -0.005 local terms energy: -161.404941 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.606 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: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -564.618552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.618552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.472297 (E_RNA) where: Base-Base interactions energy: -408.219 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.133 local terms energy: -157.120910 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -49.140 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: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -556.621636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.621636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.863668 (E_RNA) where: Base-Base interactions energy: -397.435 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.001 local terms energy: -159.427455 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.575 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: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -532.664641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.664641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.261225 (E_RNA) where: Base-Base interactions energy: -393.114 where: short stacking energy: -141.024 Base-Backbone interact. energy: -0.238 local terms energy: -139.908524 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -44.872 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: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -501.760079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.760079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.708593 (E_RNA) where: Base-Base interactions energy: -367.116 where: short stacking energy: -141.166 Base-Backbone interact. energy: 1.568 local terms energy: -139.161124 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -477.210154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.210154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.515566 (E_RNA) where: Base-Base interactions energy: -356.967 where: short stacking energy: -124.968 Base-Backbone interact. energy: -0.720 local terms energy: -120.295538 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -583.399649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.399649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.820657 (E_RNA) where: Base-Base interactions energy: -417.704 where: short stacking energy: -157.085 Base-Backbone interact. energy: -0.000 local terms energy: -166.116507 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -588.609460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.609460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.882482 (E_RNA) where: Base-Base interactions energy: -425.563 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.046 local terms energy: -163.273373 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -52.109 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: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -583.181624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.181624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.472542 (E_RNA) where: Base-Base interactions energy: -423.804 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.000 local terms energy: -159.668192 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -51.177 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: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -570.273487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.273487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.777183 (E_RNA) where: Base-Base interactions energy: -415.264 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.281 local terms energy: -155.232322 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.276 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: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -566.416611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.416611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.835332 (E_RNA) where: Base-Base interactions energy: -410.567 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.001 local terms energy: -156.267631 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -554.712427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.712427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.088541 (E_RNA) where: Base-Base interactions energy: -414.603 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.003 local terms energy: -140.482596 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -550.374143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.374143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.721453 (E_RNA) where: Base-Base interactions energy: -396.961 where: short stacking energy: -157.569 Base-Backbone interact. energy: 1.585 local terms energy: -155.344972 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -50.339 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: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -491.741758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.741758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.493614 (E_RNA) where: Base-Base interactions energy: -363.344 where: short stacking energy: -137.393 Base-Backbone interact. energy: -0.746 local terms energy: -128.403380 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -36.804 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -540.657476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.657476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.822207 (E_RNA) where: Base-Base interactions energy: -400.769 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.007 local terms energy: -140.046338 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -479.327186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.327186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.384075 (E_RNA) where: Base-Base interactions energy: -363.505 where: short stacking energy: -134.861 Base-Backbone interact. energy: -0.303 local terms energy: -119.576547 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 4.057 (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: 200 Temperature: 0.900000 Total energy: -595.005287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.005287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083421 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.001 local terms energy: -163.706192 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -580.376619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.376619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.499068 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.003 local terms energy: -157.826071 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.122 (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: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -584.865115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.865115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.107318 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.001 local terms energy: -166.441332 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.675 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: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -573.742233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.742233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.373789 (E_RNA) where: Base-Base interactions energy: -417.677 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.001 local terms energy: -156.696047 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -49.449 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: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -561.947806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.947806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.130398 (E_RNA) where: Base-Base interactions energy: -403.984 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.413 local terms energy: -157.732635 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.941 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: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -561.803532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.803532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.302602 (E_RNA) where: Base-Base interactions energy: -406.153 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.011 local terms energy: -156.138648 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -48.972 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: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -550.428300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.428300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.485891 (E_RNA) where: Base-Base interactions energy: -405.191 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.011 local terms energy: -146.559921 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -497.409772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.409772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.136153 (E_RNA) where: Base-Base interactions energy: -360.030 where: short stacking energy: -136.079 Base-Backbone interact. energy: -0.044 local terms energy: -140.061563 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -40.595 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: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -552.097340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.097340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.860481 (E_RNA) where: Base-Base interactions energy: -407.717 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.007 local terms energy: -145.135755 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -49.045 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: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -475.188616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.188616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.060896 (E_RNA) where: Base-Base interactions energy: -347.728 where: short stacking energy: -121.744 Base-Backbone interact. energy: 2.176 local terms energy: -131.133503 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -594.035887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.035887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.708540 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.002 local terms energy: -166.411650 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -587.438698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.438698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.573163 (E_RNA) where: Base-Base interactions energy: -420.965 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.002 local terms energy: -166.606567 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.134 (S_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: 201 Temperature: 1.000000 Total energy: -589.362200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.362200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.688455 (E_RNA) where: Base-Base interactions energy: -417.077 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.001 local terms energy: -172.610414 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -570.204174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.204174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.625521 (E_RNA) where: Base-Base interactions energy: -419.199 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.003 local terms energy: -151.424108 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -48.679 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: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -555.793198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.793198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.950419 (E_RNA) where: Base-Base interactions energy: -413.575 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.241 local terms energy: -142.134019 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -48.844 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: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -555.590079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.590079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.968571 (E_RNA) where: Base-Base interactions energy: -404.082 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.002 local terms energy: -151.885073 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -48.226 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: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -550.791733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.791733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.197152 (E_RNA) where: Base-Base interactions energy: -409.406 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.001 local terms energy: -141.790252 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -541.948403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.948403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.235074 (E_RNA) where: Base-Base interactions energy: -403.154 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.005 local terms energy: -139.076778 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -48.861 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: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -496.904658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.904658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.166893 (E_RNA) where: Base-Base interactions energy: -361.815 where: short stacking energy: -129.817 Base-Backbone interact. energy: -0.155 local terms energy: -136.196875 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -470.229395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.229395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.665204 (E_RNA) where: Base-Base interactions energy: -365.492 where: short stacking energy: -135.265 Base-Backbone interact. energy: 4.756 local terms energy: -115.988952 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -599.431232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.431232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.833998 (E_RNA) where: Base-Base interactions energy: -424.829 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.123 local terms energy: -174.881758 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -52.547 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: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -594.103707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.103707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.556567 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.280 local terms energy: -172.048820 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -51.564 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: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -584.257836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.257836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.460154 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.001 local terms energy: -159.701937 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -566.244819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.244819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.786956 (E_RNA) where: Base-Base interactions energy: -407.321 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.001 local terms energy: -159.465122 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -558.939589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.939589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.238369 (E_RNA) where: Base-Base interactions energy: -403.326 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.001 local terms energy: -155.910711 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -560.663437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.663437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.192380 (E_RNA) where: Base-Base interactions energy: -408.203 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.006 local terms energy: -152.983233 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -50.553 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: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -543.202326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.202326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.552811 (E_RNA) where: Base-Base interactions energy: -403.669 where: short stacking energy: -154.757 Base-Backbone interact. energy: -0.284 local terms energy: -140.599878 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -49.925 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: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -565.407927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.407927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.685152 (E_RNA) where: Base-Base interactions energy: -417.409 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.281 local terms energy: -147.995608 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -50.140 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: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -498.789538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.789538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.968183 (E_RNA) where: Base-Base interactions energy: -372.218 where: short stacking energy: -137.246 Base-Backbone interact. energy: 2.979 local terms energy: -130.729116 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -39.295 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: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -463.730343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.730343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.746112 (E_RNA) where: Base-Base interactions energy: -342.400 where: short stacking energy: -126.375 Base-Backbone interact. energy: 1.782 local terms energy: -128.052434 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -596.766436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.766436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.847362 (E_RNA) where: Base-Base interactions energy: -430.316 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.165 local terms energy: -166.366316 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -51.189 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: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -592.133586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.133586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.328279 (E_RNA) where: Base-Base interactions energy: -420.637 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.001 local terms energy: -171.689718 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.195 (S_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: 203 Temperature: 1.000000 Total energy: -581.774761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.774761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.248410 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.002 local terms energy: -162.957596 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -52.862 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: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -556.090574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.090574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.764119 (E_RNA) where: Base-Base interactions energy: -404.678 where: short stacking energy: -158.675 Base-Backbone interact. energy: -0.479 local terms energy: -151.606766 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -48.570 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: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -569.266779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.266779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.647730 (E_RNA) where: Base-Base interactions energy: -403.064 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.004 local terms energy: -166.580333 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -50.985 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: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -553.860851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.860851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.518678 (E_RNA) where: Base-Base interactions energy: -401.706 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.002 local terms energy: -152.810358 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -555.468561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.468561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.576533 (E_RNA) where: Base-Base interactions energy: -413.156 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.007 local terms energy: -142.413597 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -48.025 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: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -525.504653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.504653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.363919 (E_RNA) where: Base-Base interactions energy: -386.939 where: short stacking energy: -153.071 Base-Backbone interact. energy: -0.580 local terms energy: -138.845213 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -47.804 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: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -481.584504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.584504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.115780 (E_RNA) where: Base-Base interactions energy: -364.331 where: short stacking energy: -125.815 Base-Backbone interact. energy: 1.824 local terms energy: -119.608743 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -36.428 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: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -484.486036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.486036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.136356 (E_RNA) where: Base-Base interactions energy: -348.566 where: short stacking energy: -131.676 Base-Backbone interact. energy: -0.742 local terms energy: -136.828394 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -594.979806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.979806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.140337 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.001 local terms energy: -163.343344 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -591.697498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.697498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.781840 (E_RNA) where: Base-Base interactions energy: -422.318 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.002 local terms energy: -169.462066 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.567 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: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -579.765311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.765311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.388783 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.001 local terms energy: -162.339984 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -50.511 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: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -567.907842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.907842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.279051 (E_RNA) where: Base-Base interactions energy: -423.589 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.489 local terms energy: -144.201137 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -49.689 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: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -558.944567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.944567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.072797 (E_RNA) where: Base-Base interactions energy: -411.502 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.126 local terms energy: -148.174406 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -565.678536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.678536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.009111 (E_RNA) where: Base-Base interactions energy: -414.639 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.001 local terms energy: -151.369014 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -48.331 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: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -543.763641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.763641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.158383 (E_RNA) where: Base-Base interactions energy: -406.317 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.176 local terms energy: -137.665512 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -51.067 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: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -538.174572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.174572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.666223 (E_RNA) where: Base-Base interactions energy: -392.642 where: short stacking energy: -147.486 Base-Backbone interact. energy: -0.042 local terms energy: -145.982526 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -47.642 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: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -488.307537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.307537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.705567 (E_RNA) where: Base-Base interactions energy: -371.621 where: short stacking energy: -140.302 Base-Backbone interact. energy: 0.843 local terms energy: -118.927574 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -39.608 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: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -475.045906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.045906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.559018 (E_RNA) where: Base-Base interactions energy: -355.160 where: short stacking energy: -129.955 Base-Backbone interact. energy: 1.123 local terms energy: -125.522521 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -588.695490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.695490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.888364 (E_RNA) where: Base-Base interactions energy: -425.373 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.001 local terms energy: -163.514196 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -49.276 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: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -587.665272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.665272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098584 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.001 local terms energy: -161.623311 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -49.250 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: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -581.235210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.235210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.293661 (E_RNA) where: Base-Base interactions energy: -421.134 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.009 local terms energy: -160.150639 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.058 (S_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: 205 Temperature: 1.050000 Total energy: -562.102230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.102230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.791538 (E_RNA) where: Base-Base interactions energy: -413.703 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.001 local terms energy: -149.872438 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -569.037221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.037221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.338325 (E_RNA) where: Base-Base interactions energy: -419.767 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.007 local terms energy: -149.565155 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -48.312 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: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -548.522944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.522944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.184414 (E_RNA) where: Base-Base interactions energy: -413.663 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.248 local terms energy: -135.273597 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -45.949 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: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -553.697456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.697456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.054323 (E_RNA) where: Base-Base interactions energy: -408.766 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.003 local terms energy: -145.285848 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -49.465 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: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -531.759244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.759244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.124496 (E_RNA) where: Base-Base interactions energy: -384.632 where: short stacking energy: -135.116 Base-Backbone interact. energy: -0.264 local terms energy: -147.229210 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -493.630721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.630721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.576892 (E_RNA) where: Base-Base interactions energy: -355.893 where: short stacking energy: -136.348 Base-Backbone interact. energy: 2.245 local terms energy: -141.928851 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -467.040112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.040112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.955072 (E_RNA) where: Base-Base interactions energy: -351.742 where: short stacking energy: -130.545 Base-Backbone interact. energy: 1.113 local terms energy: -121.325950 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -595.178234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.178234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.454446 (E_RNA) where: Base-Base interactions energy: -429.113 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.631 local terms energy: -165.710081 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.890 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: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -583.201771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.201771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.557521 (E_RNA) where: Base-Base interactions energy: -422.079 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.003 local terms energy: -161.475188 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -50.323 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: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -580.812810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.812810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.233920 (E_RNA) where: Base-Base interactions energy: -424.808 where: short stacking energy: -170.339 Base-Backbone interact. energy: -0.009 local terms energy: -156.416947 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -49.292 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: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -573.817403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.817403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.363522 (E_RNA) where: Base-Base interactions energy: -410.034 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.243 local terms energy: -164.087236 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -49.584 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: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -555.987900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.987900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.672705 (E_RNA) where: Base-Base interactions energy: -405.942 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.009 local terms energy: -150.721202 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -47.627 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: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -566.716123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.716123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.833349 (E_RNA) where: Base-Base interactions energy: -416.718 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.012 local terms energy: -150.103456 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -543.945099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.945099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.303910 (E_RNA) where: Base-Base interactions energy: -398.160 where: short stacking energy: -150.327 Base-Backbone interact. energy: -0.017 local terms energy: -146.486944 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -538.739072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.739072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.876281 (E_RNA) where: Base-Base interactions energy: -392.681 where: short stacking energy: -144.567 Base-Backbone interact. energy: -0.156 local terms energy: -146.038901 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -49.152 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: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -479.669901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.669901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.001780 (E_RNA) where: Base-Base interactions energy: -355.706 where: short stacking energy: -132.995 Base-Backbone interact. energy: 2.312 local terms energy: -130.637161 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -493.777593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.777593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.122323 (E_RNA) where: Base-Base interactions energy: -364.406 where: short stacking energy: -131.865 Base-Backbone interact. energy: -0.676 local terms energy: -129.040699 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -37.995 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: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -599.365179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.365179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.425473 (E_RNA) where: Base-Base interactions energy: -432.851 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.001 local terms energy: -166.573087 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -51.075 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: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -584.015773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.015773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.145506 (E_RNA) where: Base-Base interactions energy: -423.678 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.083 local terms energy: -160.384321 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -579.368643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.368643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.470679 (E_RNA) where: Base-Base interactions energy: -410.161 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.575 local terms energy: -168.734060 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.102 (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: 207 Temperature: 1.050000 Total energy: -557.056962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.056962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.196953 (E_RNA) where: Base-Base interactions energy: -414.370 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.147 local terms energy: -142.680219 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -50.387 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: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -561.180451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.180451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.516051 (E_RNA) where: Base-Base interactions energy: -409.607 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.001 local terms energy: -151.908179 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -556.173469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.173469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.457439 (E_RNA) where: Base-Base interactions energy: -397.264 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.030 local terms energy: -159.366600 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -550.314603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.314603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.155477 (E_RNA) where: Base-Base interactions energy: -400.539 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.001 local terms energy: -150.615455 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -49.267 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: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -525.179046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.179046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.483917 (E_RNA) where: Base-Base interactions energy: -382.816 where: short stacking energy: -146.894 Base-Backbone interact. energy: -0.010 local terms energy: -143.658126 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -475.630696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.630696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.900173 (E_RNA) where: Base-Base interactions energy: -371.709 where: short stacking energy: -126.235 Base-Backbone interact. energy: -1.098 local terms energy: -103.093372 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -33.836 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: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -455.497728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.497728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.541918 (E_RNA) where: Base-Base interactions energy: -341.152 where: short stacking energy: -120.392 Base-Backbone interact. energy: -0.052 local terms energy: -117.338266 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -594.846165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.846165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.981969 (E_RNA) where: Base-Base interactions energy: -432.003 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.413 local terms energy: -162.566044 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -51.419 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: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -579.895059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.895059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.353896 (E_RNA) where: Base-Base interactions energy: -426.369 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.001 local terms energy: -153.984691 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -46.395 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: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -571.829525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.829525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.970834 (E_RNA) where: Base-Base interactions energy: -414.463 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.004 local terms energy: -157.504007 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -49.046 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: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -570.317240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.317240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.581927 (E_RNA) where: Base-Base interactions energy: -418.340 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.005 local terms energy: -152.237236 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -49.771 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: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -569.558059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.558059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.091636 (E_RNA) where: Base-Base interactions energy: -407.928 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.004 local terms energy: -162.159129 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -52.251 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: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -559.257953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.257953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.466306 (E_RNA) where: Base-Base interactions energy: -412.071 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.000 local terms energy: -147.395000 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -51.071 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: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -534.712666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.712666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.580507 (E_RNA) where: Base-Base interactions energy: -397.119 where: short stacking energy: -149.973 Base-Backbone interact. energy: -0.295 local terms energy: -138.166929 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -44.824 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: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -549.540521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.540521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.182343 (E_RNA) where: Base-Base interactions energy: -403.655 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.000 local terms energy: -146.527094 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -48.016 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: 208 Temperature: 1.300000 Total energy: -485.353858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.353858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.299822 (E_RNA) where: Base-Base interactions energy: -361.152 where: short stacking energy: -138.202 Base-Backbone interact. energy: -0.279 local terms energy: -125.869100 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 1.946 (S_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: 208 Temperature: 1.350000 Total energy: -470.369499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.369499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.271103 (E_RNA) where: Base-Base interactions energy: -344.589 where: short stacking energy: -128.568 Base-Backbone interact. energy: -0.820 local terms energy: -128.862202 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -587.454820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.454820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.986675 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.043 local terms energy: -165.130184 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -50.601 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: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -590.493526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.493526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.700565 (E_RNA) where: Base-Base interactions energy: -422.725 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.000 local terms energy: -167.974998 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -52.708 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: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -573.078164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.078164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.450571 (E_RNA) where: Base-Base interactions energy: -421.516 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.044 local terms energy: -151.890849 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.212 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: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -576.936953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.936953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.327116 (E_RNA) where: Base-Base interactions energy: -421.385 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.163 local terms energy: -155.779540 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -47.728 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: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -565.773363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.773363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.903947 (E_RNA) where: Base-Base interactions energy: -406.503 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.083 local terms energy: -159.318169 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.131 (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: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -564.868199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.868199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.063265 (E_RNA) where: Base-Base interactions energy: -409.782 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.002 local terms energy: -155.279381 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -535.354969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.354969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.727820 (E_RNA) where: Base-Base interactions energy: -397.876 where: short stacking energy: -147.770 Base-Backbone interact. energy: -0.004 local terms energy: -137.848177 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -47.903 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: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -550.483912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.483912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.730593 (E_RNA) where: Base-Base interactions energy: -409.853 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.309 local terms energy: -140.569019 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -49.788 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: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -489.615459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.615459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.527303 (E_RNA) where: Base-Base interactions energy: -361.190 where: short stacking energy: -132.433 Base-Backbone interact. energy: -0.059 local terms energy: -129.278513 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -37.544 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: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -474.803780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.803780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.172113 (E_RNA) where: Base-Base interactions energy: -342.606 where: short stacking energy: -126.789 Base-Backbone interact. energy: -0.390 local terms energy: -134.175851 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -36.851 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: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -590.090672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.090672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.199285 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -168.191 Base-Backbone interact. energy: -0.158 local terms energy: -162.797869 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -583.505159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.505159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.880247 (E_RNA) where: Base-Base interactions energy: -422.518 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.003 local terms energy: -161.359336 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -50.880 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: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -590.636536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.636536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.814380 (E_RNA) where: Base-Base interactions energy: -425.075 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.591 local terms energy: -165.147731 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.763 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: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -581.030939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.030939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.223031 (E_RNA) where: Base-Base interactions energy: -426.837 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.001 local terms energy: -154.385750 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -52.154 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: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -559.931229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.931229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.234623 (E_RNA) where: Base-Base interactions energy: -412.391 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.001 local terms energy: -150.326662 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -549.396624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.396624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.997629 (E_RNA) where: Base-Base interactions energy: -404.681 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.001 local terms energy: -145.315450 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -49.340 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -549.041722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.041722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.332985 (E_RNA) where: Base-Base interactions energy: -396.718 where: short stacking energy: -153.838 Base-Backbone interact. energy: 0.262 local terms energy: -152.877580 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -47.828 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: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -559.556289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.556289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.043099 (E_RNA) where: Base-Base interactions energy: -403.936 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.004 local terms energy: -156.102746 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -50.190 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: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -487.447218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.447218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.880335 (E_RNA) where: Base-Base interactions energy: -364.153 where: short stacking energy: -135.276 Base-Backbone interact. energy: 1.930 local terms energy: -128.657440 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -479.310640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.310640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.447386 (E_RNA) where: Base-Base interactions energy: -361.222 where: short stacking energy: -132.189 Base-Backbone interact. energy: -0.374 local terms energy: -119.851868 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -600.280085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.280085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.360929 (E_RNA) where: Base-Base interactions energy: -435.987 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.000 local terms energy: -164.373434 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -49.423 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: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -588.522526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.522526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.804372 (E_RNA) where: Base-Base interactions energy: -422.773 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.049 local terms energy: -165.982522 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -50.366 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: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -574.328102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.328102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.608117 (E_RNA) where: Base-Base interactions energy: -416.654 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.004 local terms energy: -157.950043 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.280 (S_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: 211 Temperature: 1.050000 Total energy: -561.695839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.695839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.013753 (E_RNA) where: Base-Base interactions energy: -420.050 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.071 local terms energy: -141.893049 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -49.106 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -569.319977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.319977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.596767 (E_RNA) where: Base-Base interactions energy: -415.173 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.166 local terms energy: -154.258508 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -48.570 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: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -547.962730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.962730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.375099 (E_RNA) where: Base-Base interactions energy: -405.749 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.001 local terms energy: -142.625272 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -50.692 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: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -541.640686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.640686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.784329 (E_RNA) where: Base-Base interactions energy: -401.537 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.018 local terms energy: -140.228889 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -48.457 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: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -502.462027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.462027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.895826 (E_RNA) where: Base-Base interactions energy: -362.878 where: short stacking energy: -130.737 Base-Backbone interact. energy: -0.032 local terms energy: -140.985739 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -36.530 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: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -541.998854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.998854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.223770 (E_RNA) where: Base-Base interactions energy: -398.343 where: short stacking energy: -151.541 Base-Backbone interact. energy: -0.223 local terms energy: -143.657666 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -46.804 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: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -474.722093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.722093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.941572 (E_RNA) where: Base-Base interactions energy: -351.500 where: short stacking energy: -131.093 Base-Backbone interact. energy: -0.262 local terms energy: -126.178607 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 3.219 (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: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -583.744357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.744357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.382422 (E_RNA) where: Base-Base interactions energy: -424.716 where: short stacking energy: -166.469 Base-Backbone interact. energy: 0.192 local terms energy: -159.858511 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -50.348 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: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -588.013233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.013233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.105177 (E_RNA) where: Base-Base interactions energy: -423.335 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.156 local terms energy: -164.614288 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -578.050629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.050629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.625480 (E_RNA) where: Base-Base interactions energy: -418.172 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.001 local terms energy: -160.452727 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -566.929111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.929111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.242827 (E_RNA) where: Base-Base interactions energy: -414.710 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.007 local terms energy: -152.525791 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -49.535 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: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -552.340655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.340655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.759875 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.002 local terms energy: -148.316146 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -556.726106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.726106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.098072 (E_RNA) where: Base-Base interactions energy: -412.760 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.003 local terms energy: -144.334596 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -49.993 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: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -546.357643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.357643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.020888 (E_RNA) where: Base-Base interactions energy: -401.481 where: short stacking energy: -156.559 Base-Backbone interact. energy: 0.600 local terms energy: -146.140046 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -50.743 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: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -503.107185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.107185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.454191 (E_RNA) where: Base-Base interactions energy: -381.120 where: short stacking energy: -143.640 Base-Backbone interact. energy: -0.425 local terms energy: -121.909217 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -37.106 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: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -488.439110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.439110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.369527 (E_RNA) where: Base-Base interactions energy: -354.634 where: short stacking energy: -139.846 Base-Backbone interact. energy: -0.213 local terms energy: -141.522289 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -523.741747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.741747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.004091 (E_RNA) where: Base-Base interactions energy: -388.733 where: short stacking energy: -141.537 Base-Backbone interact. energy: -0.092 local terms energy: -135.178654 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -46.952 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: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -586.460945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.460945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.939725 (E_RNA) where: Base-Base interactions energy: -425.143 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.001 local terms energy: -162.152523 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -575.288790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.288790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.384653 (E_RNA) where: Base-Base interactions energy: -423.974 where: short stacking energy: -163.863 Base-Backbone interact. energy: -0.003 local terms energy: -151.611710 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -591.017564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.017564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.093357 (E_RNA) where: Base-Base interactions energy: -425.517 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.001 local terms energy: -165.576141 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.076 (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: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -567.845805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.845805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.492206 (E_RNA) where: Base-Base interactions energy: -411.548 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.001 local terms energy: -156.943007 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -561.764401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.764401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.139899 (E_RNA) where: Base-Base interactions energy: -406.199 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.007 local terms energy: -155.933862 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -51.225 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: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -554.790124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.790124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.017442 (E_RNA) where: Base-Base interactions energy: -412.742 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.156 local terms energy: -142.119563 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -48.618 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: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -533.436944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.436944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.943818 (E_RNA) where: Base-Base interactions energy: -392.877 where: short stacking energy: -149.505 Base-Backbone interact. energy: -0.001 local terms energy: -141.065763 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -45.205 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: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -487.738046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.738046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.535660 (E_RNA) where: Base-Base interactions energy: -360.933 where: short stacking energy: -126.770 Base-Backbone interact. energy: 1.196 local terms energy: -128.798363 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -501.608008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.608008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.687556 (E_RNA) where: Base-Base interactions energy: -364.793 where: short stacking energy: -136.165 Base-Backbone interact. energy: -0.308 local terms energy: -138.586710 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -41.448 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: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -520.952792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.952792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.548396 (E_RNA) where: Base-Base interactions energy: -395.239 where: short stacking energy: -147.948 Base-Backbone interact. energy: -0.016 local terms energy: -126.292973 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -5.950 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -47.881 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: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -581.854458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.854458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.112610 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.009 local terms energy: -158.395268 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -48.016 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: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -579.699856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.699856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.161942 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.004 local terms energy: -152.776698 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -49.316 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: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -590.988480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.988480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.144324 (E_RNA) where: Base-Base interactions energy: -426.127 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.001 local terms energy: -165.015945 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -51.441 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: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -569.536552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.536552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.967281 (E_RNA) where: Base-Base interactions energy: -406.960 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.000 local terms energy: -163.007024 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.309 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: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -556.923740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.923740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.308565 (E_RNA) where: Base-Base interactions energy: -402.555 where: short stacking energy: -153.691 Base-Backbone interact. energy: -0.180 local terms energy: -154.573300 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -46.771 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: 214 Temperature: 1.150000 Total energy: -557.286625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.286625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.631431 (E_RNA) where: Base-Base interactions energy: -407.054 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.221 local terms energy: -150.356412 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -49.840 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: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -545.774594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.774594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.488818 (E_RNA) where: Base-Base interactions energy: -400.355 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.002 local terms energy: -146.132035 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -46.438 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: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -486.172390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.172390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.819408 (E_RNA) where: Base-Base interactions energy: -364.355 where: short stacking energy: -132.912 Base-Backbone interact. energy: 1.617 local terms energy: -127.076672 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -534.199535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.199535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.165701 (E_RNA) where: Base-Base interactions energy: -387.905 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.165 local terms energy: -147.095982 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -47.772 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: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -480.137050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.137050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.892915 (E_RNA) where: Base-Base interactions energy: -372.251 where: short stacking energy: -133.286 Base-Backbone interact. energy: 1.465 local terms energy: -113.106649 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -581.959322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.959322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.311595 (E_RNA) where: Base-Base interactions energy: -423.168 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.007 local terms energy: -159.136544 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -50.103 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: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -588.222530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.222530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.777189 (E_RNA) where: Base-Base interactions energy: -427.980 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.280 local terms energy: -160.517117 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -575.401310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.401310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.766347 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.001 local terms energy: -158.473435 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -553.661197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.661197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.029705 (E_RNA) where: Base-Base interactions energy: -396.939 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.009 local terms energy: -157.081704 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -51.081 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: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -578.267355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.267355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.379735 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.001 local terms energy: -160.185437 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -49.223 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: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -558.873831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.873831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.910894 (E_RNA) where: Base-Base interactions energy: -408.754 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.001 local terms energy: -150.156208 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.037 (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: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -550.961040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.961040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.103835 (E_RNA) where: Base-Base interactions energy: -402.449 where: short stacking energy: -150.965 Base-Backbone interact. energy: -0.002 local terms energy: -148.652820 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -537.525364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.525364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.148245 (E_RNA) where: Base-Base interactions energy: -401.857 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.005 local terms energy: -137.442562 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -474.314355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.314355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.043998 (E_RNA) where: Base-Base interactions energy: -349.632 where: short stacking energy: -132.335 Base-Backbone interact. energy: 3.152 local terms energy: -129.721898 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -491.127752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.127752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.420645 (E_RNA) where: Base-Base interactions energy: -364.560 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.416 local terms energy: -127.444337 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -39.636 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: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -583.529564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.529564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.818048 (E_RNA) where: Base-Base interactions energy: -425.352 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.009 local terms energy: -158.456803 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.639 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: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -584.606705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.606705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.807247 (E_RNA) where: Base-Base interactions energy: -425.337 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.122 local terms energy: -159.348125 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -574.707174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.707174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104806 (E_RNA) where: Base-Base interactions energy: -413.446 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.131 local terms energy: -161.528244 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.629 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: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -568.863077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.863077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.574803 (E_RNA) where: Base-Base interactions energy: -413.984 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.291 local terms energy: -155.300479 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -48.183 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: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -568.143079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.143079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.590413 (E_RNA) where: Base-Base interactions energy: -413.931 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.001 local terms energy: -154.658412 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -50.785 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: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -552.266738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.266738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.649877 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.002 local terms energy: -149.989485 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -50.997 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: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -547.517125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.517125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.054645 (E_RNA) where: Base-Base interactions energy: -406.275 where: short stacking energy: -157.606 Base-Backbone interact. energy: -0.239 local terms energy: -141.540737 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -49.959 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: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -537.049353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.049353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.228767 (E_RNA) where: Base-Base interactions energy: -391.671 where: short stacking energy: -142.794 Base-Backbone interact. energy: -0.003 local terms energy: -145.962370 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -495.152554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.152554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.278585 (E_RNA) where: Base-Base interactions energy: -372.918 where: short stacking energy: -134.153 Base-Backbone interact. energy: 0.969 local terms energy: -126.329888 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -471.076636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.076636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.181773 (E_RNA) where: Base-Base interactions energy: -343.187 where: short stacking energy: -127.431 Base-Backbone interact. energy: 2.222 local terms energy: -131.379508 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -579.408197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.408197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.456623 (E_RNA) where: Base-Base interactions energy: -415.897 where: short stacking energy: -162.502 Base-Backbone interact. energy: 2.239 local terms energy: -165.798300 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -49.386 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: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -588.227881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.227881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.267183 (E_RNA) where: Base-Base interactions energy: -429.522 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.041 local terms energy: -158.704700 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -50.289 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: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -570.748937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.748937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.812240 (E_RNA) where: Base-Base interactions energy: -418.812 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.002 local terms energy: -151.999131 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -566.721721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.721721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.051723 (E_RNA) where: Base-Base interactions energy: -425.420 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.161 local terms energy: -141.728258 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -569.161607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.161607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.560065 (E_RNA) where: Base-Base interactions energy: -418.348 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.000 local terms energy: -151.211359 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -47.946 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: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -558.008750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.008750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.080625 (E_RNA) where: Base-Base interactions energy: -410.838 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.156 local terms energy: -147.086239 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -49.304 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: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -551.956064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.956064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.258674 (E_RNA) where: Base-Base interactions energy: -407.500 where: short stacking energy: -155.456 Base-Backbone interact. energy: 1.221 local terms energy: -145.979681 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -47.323 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: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -521.374103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.374103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.946234 (E_RNA) where: Base-Base interactions energy: -383.755 where: short stacking energy: -141.435 Base-Backbone interact. energy: -0.002 local terms energy: -138.862535 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -493.237339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.237339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.978237 (E_RNA) where: Base-Base interactions energy: -358.696 where: short stacking energy: -136.158 Base-Backbone interact. energy: -1.646 local terms energy: -135.635543 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -456.296635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.296635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.243379 (E_RNA) where: Base-Base interactions energy: -335.727 where: short stacking energy: -128.892 Base-Backbone interact. energy: 1.511 local terms energy: -128.731661 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.705 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -595.181491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.181491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.343459 (E_RNA) where: Base-Base interactions energy: -427.452 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.011 local terms energy: -167.880355 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -48.096 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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -575.406978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.406978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.749615 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.009 local terms energy: -155.727373 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.096 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: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -578.258659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.258659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.619102 (E_RNA) where: Base-Base interactions energy: -416.117 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.004 local terms energy: -163.760288 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -557.159028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.159028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.615676 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -155.071 Base-Backbone interact. energy: 0.026 local terms energy: -151.871905 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -50.116 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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -563.085550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.085550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.725708 (E_RNA) where: Base-Base interactions energy: -411.060 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.002 local terms energy: -152.663743 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -51.173 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: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -564.989989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.989989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.282407 (E_RNA) where: Base-Base interactions energy: -407.529 where: short stacking energy: -153.424 Base-Backbone interact. energy: -0.007 local terms energy: -157.746511 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -539.493839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.493839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.413929 (E_RNA) where: Base-Base interactions energy: -399.798 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.007 local terms energy: -141.980931 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -543.991352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.991352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.506975 (E_RNA) where: Base-Base interactions energy: -406.491 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.251 local terms energy: -137.764407 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -46.751 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: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -449.557229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.557229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.487430 (E_RNA) where: Base-Base interactions energy: -336.693 where: short stacking energy: -119.181 Base-Backbone interact. energy: 0.303 local terms energy: -116.096981 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -493.748425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.748425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.138751 (E_RNA) where: Base-Base interactions energy: -376.434 where: short stacking energy: -133.665 Base-Backbone interact. energy: 5.098 local terms energy: -122.802776 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -41.557 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: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -591.674442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.674442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.801346 (E_RNA) where: Base-Base interactions energy: -428.057 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.042 local terms energy: -163.701819 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -51.067 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: 219 Temperature: 0.950000 Total energy: -583.420820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.420820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.736344 (E_RNA) where: Base-Base interactions energy: -419.090 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.045 local terms energy: -164.602258 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -570.383714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.383714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.888643 (E_RNA) where: Base-Base interactions energy: -419.484 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.017 local terms energy: -151.387617 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -47.636 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: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -573.647683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.647683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.160536 (E_RNA) where: Base-Base interactions energy: -420.809 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.123 local terms energy: -153.229233 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -49.744 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: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -559.003198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.003198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.369750 (E_RNA) where: Base-Base interactions energy: -409.318 where: short stacking energy: -153.611 Base-Backbone interact. energy: -0.007 local terms energy: -150.044131 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -48.814 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: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -565.843299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.843299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.862349 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.005 local terms energy: -145.156412 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.019 (S_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: 219 Temperature: 1.200000 Total energy: -540.564578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.564578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.864362 (E_RNA) where: Base-Base interactions energy: -394.144 where: short stacking energy: -146.093 Base-Backbone interact. energy: -0.601 local terms energy: -146.573515 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -542.202526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.202526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.521870 (E_RNA) where: Base-Base interactions energy: -404.089 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.000 local terms energy: -138.432296 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -48.483 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: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -457.286962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.286962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.204315 (E_RNA) where: Base-Base interactions energy: -343.082 where: short stacking energy: -125.764 Base-Backbone interact. energy: 2.008 local terms energy: -120.809838 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -476.921429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.921429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.732981 (E_RNA) where: Base-Base interactions energy: -351.429 where: short stacking energy: -136.862 Base-Backbone interact. energy: -0.629 local terms energy: -128.675639 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -586.205572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.205572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.789523 (E_RNA) where: Base-Base interactions energy: -424.967 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.000 local terms energy: -161.822302 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -582.781575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.781575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.902918 (E_RNA) where: Base-Base interactions energy: -419.174 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.005 local terms energy: -163.723530 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -580.501219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.501219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.192702 (E_RNA) where: Base-Base interactions energy: -419.571 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.001 local terms energy: -161.620781 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -49.423 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: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -577.294107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.294107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.530118 (E_RNA) where: Base-Base interactions energy: -417.737 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.157 local terms energy: -159.636509 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -49.245 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: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -564.697247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.697247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.081267 (E_RNA) where: Base-Base interactions energy: -417.746 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.247 local terms energy: -147.087758 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -48.179 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: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -550.575205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.575205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.883283 (E_RNA) where: Base-Base interactions energy: -405.697 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.003 local terms energy: -145.183658 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -548.453943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.453943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.779369 (E_RNA) where: Base-Base interactions energy: -408.374 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.000 local terms energy: -140.404881 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -47.453 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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -535.395171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.395171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.174025 (E_RNA) where: Base-Base interactions energy: -390.446 where: short stacking energy: -150.810 Base-Backbone interact. energy: -0.001 local terms energy: -145.810338 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -482.826202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.826202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.777639 (E_RNA) where: Base-Base interactions energy: -361.252 where: short stacking energy: -133.448 Base-Backbone interact. energy: 0.031 local terms energy: -122.556359 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -40.338 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: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -453.052591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.052591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.013220 (E_RNA) where: Base-Base interactions energy: -329.079 where: short stacking energy: -125.525 Base-Backbone interact. energy: 0.045 local terms energy: -128.979067 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -589.049905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.049905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.449198 (E_RNA) where: Base-Base interactions energy: -428.467 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.004 local terms energy: -160.977573 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.890 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: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -581.214579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.214579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.249472 (E_RNA) where: Base-Base interactions energy: -422.542 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.005 local terms energy: -158.702423 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -573.404054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.404054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.723933 (E_RNA) where: Base-Base interactions energy: -422.919 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.007 local terms energy: -150.798361 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -48.725 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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -570.669946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.669946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.555083 (E_RNA) where: Base-Base interactions energy: -418.937 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.043 local terms energy: -152.574835 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -567.863935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.863935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.168814 (E_RNA) where: Base-Base interactions energy: -408.554 where: short stacking energy: -152.513 Base-Backbone interact. energy: -0.293 local terms energy: -159.681650 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -557.058573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.058573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.474129 (E_RNA) where: Base-Base interactions energy: -411.146 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.001 local terms energy: -146.327828 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -49.891 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: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -550.691075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.691075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.203602 (E_RNA) where: Base-Base interactions energy: -405.022 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.003 local terms energy: -146.178487 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -51.224 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: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -532.795015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.795015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.259211 (E_RNA) where: Base-Base interactions energy: -400.003 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.026 local terms energy: -133.255708 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -477.429887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.429887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.473358 (E_RNA) where: Base-Base interactions energy: -356.716 where: short stacking energy: -131.090 Base-Backbone interact. energy: -0.007 local terms energy: -121.750442 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -38.828 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: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -461.395377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.395377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.905947 (E_RNA) where: Base-Base interactions energy: -339.176 where: short stacking energy: -123.180 Base-Backbone interact. energy: 4.090 local terms energy: -127.820160 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -591.667683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.667683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.841124 (E_RNA) where: Base-Base interactions energy: -423.451 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.042 local terms energy: -168.348823 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.395 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: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -596.289740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.289740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.363206 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.005 local terms energy: -165.704891 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.073 (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: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -569.912442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.912442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.451230 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.005 local terms energy: -158.040720 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.132 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: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -559.532401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.532401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.802628 (E_RNA) where: Base-Base interactions energy: -407.405 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.002 local terms energy: -152.395350 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -571.790512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.790512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.416602 (E_RNA) where: Base-Base interactions energy: -411.764 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.249 local terms energy: -160.404085 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -51.309 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: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -553.732724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.732724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.447100 (E_RNA) where: Base-Base interactions energy: -402.073 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.002 local terms energy: -152.371973 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -49.703 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: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -540.103767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.103767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.467988 (E_RNA) where: Base-Base interactions energy: -414.280 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.024 local terms energy: -127.214412 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -547.394013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.394013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.409092 (E_RNA) where: Base-Base interactions energy: -395.027 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.170 local terms energy: -154.211803 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -482.618780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.618780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.195409 (E_RNA) where: Base-Base interactions energy: -357.577 where: short stacking energy: -124.892 Base-Backbone interact. energy: -0.672 local terms energy: -125.945646 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -486.525069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.525069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.835402 (E_RNA) where: Base-Base interactions energy: -376.632 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.958 local terms energy: -110.245114 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -36.800 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -590.673335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.673335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.937229 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.002 local terms energy: -162.996374 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -52.326 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: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -575.759698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.759698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.838224 (E_RNA) where: Base-Base interactions energy: -417.650 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.005 local terms energy: -158.182944 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.079 (S_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: 223 Temperature: 1.000000 Total energy: -583.102705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.102705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.228259 (E_RNA) where: Base-Base interactions energy: -423.159 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.043 local terms energy: -160.026948 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -572.424920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.424920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.555290 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.002 local terms energy: -156.773414 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -560.343735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.343735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.036431 (E_RNA) where: Base-Base interactions energy: -401.489 where: short stacking energy: -153.186 Base-Backbone interact. energy: -0.001 local terms energy: -159.546517 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -49.047 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: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -553.183322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.183322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.493241 (E_RNA) where: Base-Base interactions energy: -406.062 where: short stacking energy: -153.985 Base-Backbone interact. energy: -0.137 local terms energy: -147.323295 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -547.495669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.495669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.011231 (E_RNA) where: Base-Base interactions energy: -396.243 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.182 local terms energy: -151.625255 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -485.327784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.327784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.649407 (E_RNA) where: Base-Base interactions energy: -352.626 where: short stacking energy: -125.503 Base-Backbone interact. energy: 2.116 local terms energy: -135.139428 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -37.414 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: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -530.992556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.992556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.592417 (E_RNA) where: Base-Base interactions energy: -382.832 where: short stacking energy: -140.667 Base-Backbone interact. energy: -0.685 local terms energy: -148.075323 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -47.884 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: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -481.607497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.607497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.610623 (E_RNA) where: Base-Base interactions energy: -357.799 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.923 local terms energy: -123.888861 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -35.573 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: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -594.559356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.559356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.835454 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.006 local terms energy: -164.330658 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -50.354 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: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -581.631585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.631585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.844080 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.083 local terms energy: -157.860821 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -49.355 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -575.176263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.176263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.319906 (E_RNA) where: Base-Base interactions energy: -421.032 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.010 local terms energy: -154.277266 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -52.130 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: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -567.137032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.137032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.605725 (E_RNA) where: Base-Base interactions energy: -415.555 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.011 local terms energy: -152.039569 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -48.410 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: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -555.078699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.078699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.618241 (E_RNA) where: Base-Base interactions energy: -401.109 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.283 local terms energy: -154.226041 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -50.834 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: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -555.368599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.368599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.979022 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.008 local terms energy: -142.847784 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -558.096723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.096723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.972296 (E_RNA) where: Base-Base interactions energy: -412.379 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.001 local terms energy: -146.592536 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.393 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: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -499.513421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.513421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.495773 (E_RNA) where: Base-Base interactions energy: -366.500 where: short stacking energy: -130.991 Base-Backbone interact. energy: 0.162 local terms energy: -134.156871 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -42.368 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: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -532.359468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.359468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.126407 (E_RNA) where: Base-Base interactions energy: -381.126 where: short stacking energy: -145.128 Base-Backbone interact. energy: -0.001 local terms energy: -151.999002 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -50.707 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: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -470.784425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.784425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.520433 (E_RNA) where: Base-Base interactions energy: -370.349 where: short stacking energy: -138.298 Base-Backbone interact. energy: 0.720 local terms energy: -103.891232 where: bonds (distance) C4'-P energy: -11.082 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -594.320037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.320037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.412189 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.002 local terms energy: -161.612037 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.092 (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: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -585.302228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.302228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.478070 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.001 local terms energy: -160.990100 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -571.987926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.987926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.328675 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.172 local terms energy: -165.248618 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -48.929 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: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -573.589021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.589021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.092939 (E_RNA) where: Base-Base interactions energy: -413.534 where: short stacking energy: -161.066 Base-Backbone interact. energy: -0.493 local terms energy: -160.065882 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.205 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: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -564.269027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.269027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.410078 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.053 local terms energy: -147.792882 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.772 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: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -562.059764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.059764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.666233 (E_RNA) where: Base-Base interactions energy: -409.294 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.470 local terms energy: -152.902865 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -51.819 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: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -535.390407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.390407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.699528 (E_RNA) where: Base-Base interactions energy: -402.832 where: short stacking energy: -153.996 Base-Backbone interact. energy: -0.013 local terms energy: -132.854799 where: bonds (distance) C4'-P energy: -9.096 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -48.012 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: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -535.422869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.422869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.733182 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.002 local terms energy: -129.826526 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -47.465 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: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -488.180638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.180638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.416241 (E_RNA) where: Base-Base interactions energy: -353.495 where: short stacking energy: -133.397 Base-Backbone interact. energy: -0.221 local terms energy: -137.699790 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -475.333016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.333016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.171875 (E_RNA) where: Base-Base interactions energy: -355.768 where: short stacking energy: -124.829 Base-Backbone interact. energy: -0.048 local terms energy: -120.355169 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -36.008 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: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -589.146529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.146529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.494042 (E_RNA) where: Base-Base interactions energy: -429.825 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.011 local terms energy: -159.657808 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -52.229 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: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -578.203386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.203386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.396913 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.007 local terms energy: -153.891673 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -581.317896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.317896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.470088 (E_RNA) where: Base-Base interactions energy: -427.238 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.049 local terms energy: -154.183375 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.927 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: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -573.577859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.652426 (E_RNA) where: Base-Base interactions energy: -418.091 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.002 local terms energy: -155.559677 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.075 (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: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -560.864102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.864102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.170128 (E_RNA) where: Base-Base interactions energy: -411.158 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.001 local terms energy: -150.011368 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -50.082 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: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -555.368696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.368696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.578473 (E_RNA) where: Base-Base interactions energy: -411.032 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.245 local terms energy: -144.301821 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -51.110 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: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -548.634270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.634270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.957307 (E_RNA) where: Base-Base interactions energy: -402.266 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.015 local terms energy: -146.675656 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -49.103 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: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -542.755582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.755582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.069782 (E_RNA) where: Base-Base interactions energy: -398.555 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.002 local terms energy: -144.512801 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -48.390 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: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -485.353524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.353524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.791239 (E_RNA) where: Base-Base interactions energy: -367.515 where: short stacking energy: -129.325 Base-Backbone interact. energy: 2.423 local terms energy: -122.698959 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -40.974 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: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -490.487920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.487920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.415910 (E_RNA) where: Base-Base interactions energy: -361.311 where: short stacking energy: -134.326 Base-Backbone interact. energy: 0.258 local terms energy: -132.616091 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -593.594892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.594892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.787060 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.001 local terms energy: -165.962859 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -51.935 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: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -582.237700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.237700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.837473 (E_RNA) where: Base-Base interactions energy: -421.140 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.001 local terms energy: -161.697271 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -572.106730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.106730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.834776 (E_RNA) where: Base-Base interactions energy: -421.226 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.002 local terms energy: -152.710567 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -588.915142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.915142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.067141 (E_RNA) where: Base-Base interactions energy: -429.079 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.214 local terms energy: -159.774171 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -48.994 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: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -570.634688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.634688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.795560 (E_RNA) where: Base-Base interactions energy: -418.232 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.002 local terms energy: -152.562096 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -49.460 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: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -551.846682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.846682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.245138 (E_RNA) where: Base-Base interactions energy: -406.462 where: short stacking energy: -155.688 Base-Backbone interact. energy: -0.013 local terms energy: -145.770016 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -48.836 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: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -536.725346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.725346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.528559 (E_RNA) where: Base-Base interactions energy: -392.331 where: short stacking energy: -149.487 Base-Backbone interact. energy: -0.346 local terms energy: -144.851511 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -50.609 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: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -532.144198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.144198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.991020 (E_RNA) where: Base-Base interactions energy: -389.548 where: short stacking energy: -146.701 Base-Backbone interact. energy: -0.126 local terms energy: -143.317826 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -45.005 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: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -482.122645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.122645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.662478 (E_RNA) where: Base-Base interactions energy: -372.966 where: short stacking energy: -140.239 Base-Backbone interact. energy: -0.983 local terms energy: -112.713509 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -514.084920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.084920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.556205 (E_RNA) where: Base-Base interactions energy: -383.744 where: short stacking energy: -151.798 Base-Backbone interact. energy: -0.010 local terms energy: -130.802328 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -46.165 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: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -592.161384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.161384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.545897 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.002 local terms energy: -163.623415 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -51.024 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: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -591.783270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.783270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.875429 (E_RNA) where: Base-Base interactions energy: -428.543 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.001 local terms energy: -163.331733 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -570.730804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.730804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.002468 (E_RNA) where: Base-Base interactions energy: -419.347 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.005 local terms energy: -151.650467 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -575.874561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.874561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.229967 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.014 local terms energy: -163.157475 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -50.806 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: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -566.625817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.625817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.868815 (E_RNA) where: Base-Base interactions energy: -417.318 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.003 local terms energy: -149.548650 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -47.342 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: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -559.518813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.518813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.724621 (E_RNA) where: Base-Base interactions energy: -408.877 where: short stacking energy: -151.313 Base-Backbone interact. energy: -0.001 local terms energy: -150.846634 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -49.911 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: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -535.183060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.183060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.934513 (E_RNA) where: Base-Base interactions energy: -396.327 where: short stacking energy: -143.560 Base-Backbone interact. energy: 0.516 local terms energy: -140.122785 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -49.507 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: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -544.924177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.924177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.223497 (E_RNA) where: Base-Base interactions energy: -405.547 where: short stacking energy: -155.597 Base-Backbone interact. energy: -0.006 local terms energy: -139.670749 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -46.468 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: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -531.359424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.359424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.542455 (E_RNA) where: Base-Base interactions energy: -396.338 where: short stacking energy: -148.474 Base-Backbone interact. energy: 0.381 local terms energy: -135.836397 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -467.361306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.361306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.293058 (E_RNA) where: Base-Base interactions energy: -345.599 where: short stacking energy: -130.789 Base-Backbone interact. energy: 1.238 local terms energy: -125.932348 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -592.888977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.888977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.181564 (E_RNA) where: Base-Base interactions energy: -427.125 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.001 local terms energy: -166.054952 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -50.866 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: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -586.268494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.268494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.720836 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.001 local terms energy: -160.250959 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -49.749 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: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -572.457566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.457566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.873341 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.006 local terms energy: -163.267707 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -48.299 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: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -566.035622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.035622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.277403 (E_RNA) where: Base-Base interactions energy: -413.747 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.004 local terms energy: -152.526379 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -48.003 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: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -561.813810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.813810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.260763 (E_RNA) where: Base-Base interactions energy: -416.263 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.001 local terms energy: -146.930185 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -557.844341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.844341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.459676 (E_RNA) where: Base-Base interactions energy: -409.559 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.003 local terms energy: -148.897559 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -50.662 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: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -535.969259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.969259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.559964 (E_RNA) where: Base-Base interactions energy: -387.834 where: short stacking energy: -147.051 Base-Backbone interact. energy: -0.003 local terms energy: -148.722974 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -47.760 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -547.658891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.658891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.897229 (E_RNA) where: Base-Base interactions energy: -404.902 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.000 local terms energy: -142.995140 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -47.170 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: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -532.060652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.060652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.297186 (E_RNA) where: Base-Base interactions energy: -397.356 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.003 local terms energy: -134.938000 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -47.319 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: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -412.731012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.731012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.283350 (E_RNA) where: Base-Base interactions energy: -296.374 where: short stacking energy: -111.189 Base-Backbone interact. energy: -1.261 local terms energy: -121.648743 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 6.552 (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: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -583.104670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.104670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.337083 (E_RNA) where: Base-Base interactions energy: -424.468 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.002 local terms energy: -158.867661 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -51.131 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: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -587.017062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.017062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.402714 (E_RNA) where: Base-Base interactions energy: -426.114 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.294 local terms energy: -160.995251 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -52.159 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: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -573.260946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.260946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.551509 (E_RNA) where: Base-Base interactions energy: -419.141 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.000 local terms energy: -154.409858 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -50.877 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: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -570.993100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.993100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.047618 (E_RNA) where: Base-Base interactions energy: -415.452 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.003 local terms energy: -155.592355 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.055 (S_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: 230 Temperature: 1.100000 Total energy: -559.246331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.246331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.808630 (E_RNA) where: Base-Base interactions energy: -414.410 where: short stacking energy: -152.424 Base-Backbone interact. energy: -0.018 local terms energy: -145.380207 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -557.565221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.565221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.717124 (E_RNA) where: Base-Base interactions energy: -410.566 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.001 local terms energy: -148.878215 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -536.271999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.271999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.572962 (E_RNA) where: Base-Base interactions energy: -407.163 where: short stacking energy: -155.200 Base-Backbone interact. energy: -0.009 local terms energy: -129.400766 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -46.508 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: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -540.998001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.998001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.589646 (E_RNA) where: Base-Base interactions energy: -390.400 where: short stacking energy: -147.040 Base-Backbone interact. energy: 0.578 local terms energy: -151.767578 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -46.535 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: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -535.782416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.782416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.938031 (E_RNA) where: Base-Base interactions energy: -404.827 where: short stacking energy: -153.611 Base-Backbone interact. energy: -0.016 local terms energy: -131.095079 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -46.095 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: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -433.598017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.598017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.990343 (E_RNA) where: Base-Base interactions energy: -314.497 where: short stacking energy: -112.167 Base-Backbone interact. energy: 3.289 local terms energy: -124.782615 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -34.584 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: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -589.972849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.972849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.108473 (E_RNA) where: Base-Base interactions energy: -423.921 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.002 local terms energy: -166.186168 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -50.633 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: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -583.548523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.548523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.696736 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.001 local terms energy: -160.639671 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -578.392624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.392624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.507296 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.031 local terms energy: -163.484585 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -48.521 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: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -564.738094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.738094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.753656 (E_RNA) where: Base-Base interactions energy: -404.814 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.641 local terms energy: -160.299365 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -49.505 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: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -573.358524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.358524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.541916 (E_RNA) where: Base-Base interactions energy: -414.244 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.000 local terms energy: -159.297032 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -49.839 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: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -542.187094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.187094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.750672 (E_RNA) where: Base-Base interactions energy: -398.134 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.460 local terms energy: -144.156096 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -47.365 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: 231 Temperature: 1.200000 Total energy: -555.895091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.895091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.176198 (E_RNA) where: Base-Base interactions energy: -405.663 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.612 local terms energy: -150.275356 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -534.976545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.976545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.403333 (E_RNA) where: Base-Base interactions energy: -402.277 where: short stacking energy: -153.123 Base-Backbone interact. energy: -0.001 local terms energy: -133.125258 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -48.324 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: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -522.119951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.119951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.640657 (E_RNA) where: Base-Base interactions energy: -389.168 where: short stacking energy: -148.874 Base-Backbone interact. energy: -0.073 local terms energy: -133.399591 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -48.882 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: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -453.978276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.978276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.034049 (E_RNA) where: Base-Base interactions energy: -331.721 where: short stacking energy: -116.554 Base-Backbone interact. energy: -1.106 local terms energy: -124.207703 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -37.044 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: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -591.789930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.789930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.943594 (E_RNA) where: Base-Base interactions energy: -423.619 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.001 local terms energy: -168.323769 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -50.054 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: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -588.670503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.670503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.231759 (E_RNA) where: Base-Base interactions energy: -426.054 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.001 local terms energy: -163.176228 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -51.553 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: 232 Temperature: 1.000000 Total energy: -579.820291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.820291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.382656 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.880 local terms energy: -160.572972 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -52.002 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: 232 Temperature: 1.050000 Total energy: -570.477138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.477138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.839355 (E_RNA) where: Base-Base interactions energy: -419.354 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.175 local terms energy: -151.310710 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -51.057 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: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -566.182726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.182726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.777092 (E_RNA) where: Base-Base interactions energy: -410.182 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.002 local terms energy: -156.593461 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -558.848363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.848363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.191541 (E_RNA) where: Base-Base interactions energy: -401.470 where: short stacking energy: -157.016 Base-Backbone interact. energy: -0.123 local terms energy: -157.598630 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.275 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: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -543.092147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.092147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.797723 (E_RNA) where: Base-Base interactions energy: -402.385 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.001 local terms energy: -144.609692 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -542.628298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.628298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.048299 (E_RNA) where: Base-Base interactions energy: -402.883 where: short stacking energy: -152.523 Base-Backbone interact. energy: -0.009 local terms energy: -140.155941 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -48.476 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: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -524.642151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.642151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.605101 (E_RNA) where: Base-Base interactions energy: -389.381 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.039 local terms energy: -136.185630 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -48.949 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: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -456.858322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.858322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.146752 (E_RNA) where: Base-Base interactions energy: -338.518 where: short stacking energy: -117.385 Base-Backbone interact. energy: -0.813 local terms energy: -120.815899 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 3.288 (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: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -601.730791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.730791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.061177 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.588 local terms energy: -172.224074 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -50.152 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: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -586.726205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.726205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.835974 (E_RNA) where: Base-Base interactions energy: -425.829 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.001 local terms energy: -161.005943 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -52.346 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: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -576.377907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.377907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.512689 (E_RNA) where: Base-Base interactions energy: -420.226 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.021 local terms energy: -156.265659 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -574.755980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.755980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.955566 (E_RNA) where: Base-Base interactions energy: -412.070 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.144 local terms energy: -162.742063 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -51.631 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: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -574.630729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.630729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.727821 (E_RNA) where: Base-Base interactions energy: -412.996 where: short stacking energy: -159.488 Base-Backbone interact. energy: -0.292 local terms energy: -161.439746 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -557.602746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.602746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.035250 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.247 local terms energy: -146.411189 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -49.896 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: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -545.679630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.679630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.056226 (E_RNA) where: Base-Base interactions energy: -405.713 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.003 local terms energy: -140.555242 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -538.034424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.034424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.622704 (E_RNA) where: Base-Base interactions energy: -388.242 where: short stacking energy: -147.556 Base-Backbone interact. energy: -0.057 local terms energy: -150.323710 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -48.342 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: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -520.979205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.979205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.238907 (E_RNA) where: Base-Base interactions energy: -395.438 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.026 local terms energy: -125.774814 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -48.710 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: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -490.208733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.208733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.373607 (E_RNA) where: Base-Base interactions energy: -354.011 where: short stacking energy: -132.538 Base-Backbone interact. energy: -1.226 local terms energy: -137.136246 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -37.941 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: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -596.305460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.305460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.734722 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.489 local terms energy: -166.051405 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -589.218060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.218060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.247110 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.001 local terms energy: -161.997878 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -578.621343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.621343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.731583 (E_RNA) where: Base-Base interactions energy: -425.057 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.001 local terms energy: -153.673375 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -49.448 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: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -575.534129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.534129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.867927 (E_RNA) where: Base-Base interactions energy: -409.346 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.001 local terms energy: -166.520440 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -52.541 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: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -573.826121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.826121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.202346 (E_RNA) where: Base-Base interactions energy: -414.014 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.001 local terms energy: -160.187667 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -50.719 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: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -551.098987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.098987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.292702 (E_RNA) where: Base-Base interactions energy: -406.376 where: short stacking energy: -147.474 Base-Backbone interact. energy: -0.042 local terms energy: -144.874347 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.194 (S_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: 234 Temperature: 1.200000 Total energy: -541.921615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.921615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.478639 (E_RNA) where: Base-Base interactions energy: -387.961 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.000 local terms energy: -154.517263 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -49.222 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: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -544.419791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.419791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.586587 (E_RNA) where: Base-Base interactions energy: -391.324 where: short stacking energy: -148.191 Base-Backbone interact. energy: -0.002 local terms energy: -154.325440 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -468.834918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.834918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.822227 (E_RNA) where: Base-Base interactions energy: -340.682 where: short stacking energy: -122.370 Base-Backbone interact. energy: -1.187 local terms energy: -130.952915 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 3.987 (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: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -509.202516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.202516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.842812 (E_RNA) where: Base-Base interactions energy: -374.605 where: short stacking energy: -142.244 Base-Backbone interact. energy: -0.204 local terms energy: -135.034255 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -45.650 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: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -594.568379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.568379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.681426 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.004 local terms energy: -164.483496 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -49.702 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: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -593.561339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.561339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.711235 (E_RNA) where: Base-Base interactions energy: -427.612 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.001 local terms energy: -166.098461 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.406 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -578.513157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.513157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.971261 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.004 local terms energy: -160.370028 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -50.290 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: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -572.254453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.254453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.856266 (E_RNA) where: Base-Base interactions energy: -413.936 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.001 local terms energy: -158.918895 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -49.242 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: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -580.903204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.903204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.266236 (E_RNA) where: Base-Base interactions energy: -420.828 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.007 local terms energy: -161.035316 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -552.909470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.909470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.196570 (E_RNA) where: Base-Base interactions energy: -428.710 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.004 local terms energy: -124.481821 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -47.419 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: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -544.802635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.802635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.567991 (E_RNA) where: Base-Base interactions energy: -406.926 where: short stacking energy: -156.028 Base-Backbone interact. energy: -0.640 local terms energy: -138.001881 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -46.390 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: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -552.741276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.741276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.015193 (E_RNA) where: Base-Base interactions energy: -407.721 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.019 local terms energy: -145.275440 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.497 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: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -503.758507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.758507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.973919 (E_RNA) where: Base-Base interactions energy: -381.954 where: short stacking energy: -136.015 Base-Backbone interact. energy: 0.556 local terms energy: -122.575823 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -39.134 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: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -509.119690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.119690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.317797 (E_RNA) where: Base-Base interactions energy: -386.922 where: short stacking energy: -141.816 Base-Backbone interact. energy: -0.012 local terms energy: -122.383744 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -44.647 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: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -592.879721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.879721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.165291 (E_RNA) where: Base-Base interactions energy: -429.797 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.000 local terms energy: -163.367938 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -49.072 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: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -586.616587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.616587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.345905 (E_RNA) where: Base-Base interactions energy: -421.023 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.004 local terms energy: -166.319015 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -52.145 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: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -575.638287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.638287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.236234 (E_RNA) where: Base-Base interactions energy: -416.901 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.000 local terms energy: -159.335319 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -50.681 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: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -574.184835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.184835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.617054 (E_RNA) where: Base-Base interactions energy: -414.189 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.003 local terms energy: -160.425351 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -49.230 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: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -565.188163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.188163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.703130 (E_RNA) where: Base-Base interactions energy: -408.613 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.264 local terms energy: -156.826135 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -49.815 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: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -568.501698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.501698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.142716 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.001 local terms energy: -156.077454 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -49.256 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: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -553.590634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.590634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.800851 (E_RNA) where: Base-Base interactions energy: -408.725 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.001 local terms energy: -146.075086 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -549.532462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.532462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.910437 (E_RNA) where: Base-Base interactions energy: -409.329 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.046 local terms energy: -140.534869 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -48.344 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: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -533.231914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.231914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.821434 (E_RNA) where: Base-Base interactions energy: -396.160 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.001 local terms energy: -137.660875 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -48.426 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: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -496.510621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.510621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.558063 (E_RNA) where: Base-Base interactions energy: -367.912 where: short stacking energy: -137.134 Base-Backbone interact. energy: 0.387 local terms energy: -134.033965 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -590.501965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.501965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.670703 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.001 local terms energy: -169.949431 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -588.895398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.895398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.173417 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -161.165 Base-Backbone interact. energy: -0.000 local terms energy: -172.137936 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -570.761905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.761905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.164826 (E_RNA) where: Base-Base interactions energy: -417.122 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.287 local terms energy: -153.755814 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -50.363 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: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -577.477292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.477292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.183863 (E_RNA) where: Base-Base interactions energy: -411.556 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.000 local terms energy: -166.626952 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -567.901586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.901586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.980081 (E_RNA) where: Base-Base interactions energy: -414.700 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.001 local terms energy: -153.279049 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -563.628168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.628168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.964585 (E_RNA) where: Base-Base interactions energy: -412.159 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.001 local terms energy: -151.959006 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -551.082004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.082004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.738663 (E_RNA) where: Base-Base interactions energy: -399.131 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.001 local terms energy: -152.607003 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -50.833 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: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -534.647377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.647377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.088238 (E_RNA) where: Base-Base interactions energy: -396.408 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.003 local terms energy: -138.677445 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -46.855 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: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -542.193489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.193489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.538992 (E_RNA) where: Base-Base interactions energy: -404.603 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.001 local terms energy: -137.934496 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.402 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: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -489.953584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.953584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.062003 (E_RNA) where: Base-Base interactions energy: -354.402 where: short stacking energy: -126.475 Base-Backbone interact. energy: -0.436 local terms energy: -136.224993 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -36.500 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: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -594.200442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.200442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.417924 (E_RNA) where: Base-Base interactions energy: -430.286 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.001 local terms energy: -164.130848 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -49.491 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: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -594.413097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.413097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.564240 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.000 local terms energy: -164.001596 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -580.929394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.929394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.273140 (E_RNA) where: Base-Base interactions energy: -422.240 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.005 local terms energy: -160.338219 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -52.468 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -570.595375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.595375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.085986 (E_RNA) where: Base-Base interactions energy: -418.982 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.013 local terms energy: -152.091333 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.739 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: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -565.322313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.322313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.790747 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.001 local terms energy: -154.384859 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -47.319 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: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -560.392211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.392211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.913449 (E_RNA) where: Base-Base interactions energy: -409.619 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.006 local terms energy: -151.288608 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -48.542 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: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -553.427738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.427738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.557961 (E_RNA) where: Base-Base interactions energy: -404.926 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.007 local terms energy: -148.625815 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -536.855322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.855322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.035254 (E_RNA) where: Base-Base interactions energy: -395.973 where: short stacking energy: -147.434 Base-Backbone interact. energy: -0.019 local terms energy: -141.043222 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -48.696 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: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -533.886216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.886216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.370263 (E_RNA) where: Base-Base interactions energy: -401.032 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.001 local terms energy: -133.337006 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -49.019 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: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -472.993662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.993662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.272539 (E_RNA) where: Base-Base interactions energy: -357.225 where: short stacking energy: -135.928 Base-Backbone interact. energy: -0.160 local terms energy: -120.887740 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -590.180699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.180699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.495120 (E_RNA) where: Base-Base interactions energy: -422.195 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.003 local terms energy: -168.296463 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -51.967 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: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -588.418759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.418759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.628547 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.001 local terms energy: -161.582770 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -47.765 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: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -581.662606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.662606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.073060 (E_RNA) where: Base-Base interactions energy: -420.035 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.004 local terms energy: -162.034173 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -53.156 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: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -569.602371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.602371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.960995 (E_RNA) where: Base-Base interactions energy: -423.907 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.002 local terms energy: -146.052331 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.195 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: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -561.803168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.803168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.197882 (E_RNA) where: Base-Base interactions energy: -419.328 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.002 local terms energy: -142.867977 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -47.948 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: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -559.095692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.095692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.250155 (E_RNA) where: Base-Base interactions energy: -411.326 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.004 local terms energy: -147.919875 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.981 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: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -561.571806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.571806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.830755 (E_RNA) where: Base-Base interactions energy: -424.448 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.007 local terms energy: -137.375558 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -48.560 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: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -533.064119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.064119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.424226 (E_RNA) where: Base-Base interactions energy: -402.998 where: short stacking energy: -151.529 Base-Backbone interact. energy: -0.006 local terms energy: -130.420139 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -47.144 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: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -539.962474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.962474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.847245 (E_RNA) where: Base-Base interactions energy: -409.297 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.002 local terms energy: -131.547785 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -50.756 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: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -483.030925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.030925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.062269 (E_RNA) where: Base-Base interactions energy: -358.448 where: short stacking energy: -129.742 Base-Backbone interact. energy: 0.655 local terms energy: -127.190224 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -599.299318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.299318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.627364 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.000 local terms energy: -164.390688 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -584.444402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.444402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.609421 (E_RNA) where: Base-Base interactions energy: -410.328 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.043 local terms energy: -174.238099 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -571.610830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.610830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.850060 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.001 local terms energy: -150.894219 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -49.176 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: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -576.460919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.460919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.665006 (E_RNA) where: Base-Base interactions energy: -418.480 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.001 local terms energy: -158.183783 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -51.754 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: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -553.685652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.685652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.820069 (E_RNA) where: Base-Base interactions energy: -409.981 where: short stacking energy: -160.657 Base-Backbone interact. energy: 0.933 local terms energy: -144.772214 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.134 (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: 240 Temperature: 1.150000 Total energy: -562.770189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.770189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.270904 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.002 local terms energy: -152.214026 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -551.784627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.784627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.296960 (E_RNA) where: Base-Base interactions energy: -404.167 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.854 local terms energy: -147.395560 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -530.953143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.953143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.334688 (E_RNA) where: Base-Base interactions energy: -395.689 where: short stacking energy: -147.529 Base-Backbone interact. energy: -0.002 local terms energy: -136.774669 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -547.679968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.679968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.191164 (E_RNA) where: Base-Base interactions energy: -393.342 where: short stacking energy: -149.062 Base-Backbone interact. energy: -0.001 local terms energy: -154.848414 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.288 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: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -447.000299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.000299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.422429 (E_RNA) where: Base-Base interactions energy: -340.511 where: short stacking energy: -122.820 Base-Backbone interact. energy: -0.080 local terms energy: -109.831386 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -34.559 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: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -601.551597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.551597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.685320 (E_RNA) where: Base-Base interactions energy: -436.546 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.000 local terms energy: -165.139295 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -584.760066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.760066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.087577 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.001 local terms energy: -157.975983 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -50.217 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: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -578.504287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.504287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.664556 (E_RNA) where: Base-Base interactions energy: -415.248 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.001 local terms energy: -163.414773 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -51.966 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: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -571.301497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.301497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.697310 (E_RNA) where: Base-Base interactions energy: -421.195 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.005 local terms energy: -150.496849 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -573.757571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.757571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.139082 (E_RNA) where: Base-Base interactions energy: -418.852 where: short stacking energy: -160.538 Base-Backbone interact. energy: -0.000 local terms energy: -155.286422 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -48.950 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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -563.295504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.295504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.634876 (E_RNA) where: Base-Base interactions energy: -409.214 where: short stacking energy: -156.576 Base-Backbone interact. energy: -0.001 local terms energy: -154.419980 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -49.734 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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -548.097113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.097113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.547749 (E_RNA) where: Base-Base interactions energy: -405.943 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.001 local terms energy: -143.554732 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -547.360187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.360187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.677234 (E_RNA) where: Base-Base interactions energy: -402.019 where: short stacking energy: -150.540 Base-Backbone interact. energy: -0.001 local terms energy: -147.815303 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -533.312533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.312533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.751565 (E_RNA) where: Base-Base interactions energy: -385.344 where: short stacking energy: -145.319 Base-Backbone interact. energy: -0.001 local terms energy: -149.746455 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -457.292118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.292118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.461167 (E_RNA) where: Base-Base interactions energy: -347.355 where: short stacking energy: -128.740 Base-Backbone interact. energy: -0.966 local terms energy: -111.140391 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -32.105 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: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -586.663663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.663663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.420991 (E_RNA) where: Base-Base interactions energy: -424.492 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.291 local terms energy: -162.638732 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -51.206 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: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -576.861743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.861743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.495780 (E_RNA) where: Base-Base interactions energy: -419.587 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.008 local terms energy: -157.900935 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -49.014 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: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -567.199161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.199161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.582552 (E_RNA) where: Base-Base interactions energy: -409.352 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.046 local terms energy: -158.185138 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -49.645 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: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -577.273787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.273787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.579481 (E_RNA) where: Base-Base interactions energy: -414.102 where: short stacking energy: -152.809 Base-Backbone interact. energy: -0.175 local terms energy: -163.302453 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -48.311 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: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -566.185021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.185021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.980879 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.009 local terms energy: -150.811209 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -565.421969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.421969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.142659 (E_RNA) where: Base-Base interactions energy: -409.778 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.242 local terms energy: -156.123364 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -50.114 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: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -539.165578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.165578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.901352 (E_RNA) where: Base-Base interactions energy: -397.351 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.221 local terms energy: -146.710583 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -556.477331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.477331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.989573 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.000 local terms energy: -147.376880 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -546.470918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.470918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.562833 (E_RNA) where: Base-Base interactions energy: -402.583 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.042 local terms energy: -144.938625 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -458.075853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.075853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.830919 (E_RNA) where: Base-Base interactions energy: -330.350 where: short stacking energy: -119.901 Base-Backbone interact. energy: -0.819 local terms energy: -130.662037 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -584.580808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.580808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.007460 (E_RNA) where: Base-Base interactions energy: -417.018 where: short stacking energy: -157.432 Base-Backbone interact. energy: -1.283 local terms energy: -166.706717 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -50.541 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: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -577.007158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.007158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.180921 (E_RNA) where: Base-Base interactions energy: -423.135 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.208 local terms energy: -153.837444 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -568.372997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.372997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.208045 (E_RNA) where: Base-Base interactions energy: -406.092 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.001 local terms energy: -163.115745 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -49.682 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: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -565.507489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.507489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.995386 (E_RNA) where: Base-Base interactions energy: -425.581 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.001 local terms energy: -140.412850 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -49.902 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: 243 Temperature: 1.100000 Total energy: -569.057462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.057462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.351922 (E_RNA) where: Base-Base interactions energy: -407.232 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.076 local terms energy: -163.777842 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -558.661510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.661510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.121173 (E_RNA) where: Base-Base interactions energy: -409.248 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.022 local terms energy: -149.851386 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -48.504 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: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -563.251572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.251572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.323025 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.001 local terms energy: -147.782545 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -551.292713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.292713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.583556 (E_RNA) where: Base-Base interactions energy: -412.882 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.001 local terms energy: -138.700705 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -49.333 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -535.140309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.140309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.498880 (E_RNA) where: Base-Base interactions energy: -396.440 where: short stacking energy: -145.789 Base-Backbone interact. energy: -0.001 local terms energy: -139.057420 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -48.425 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: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -411.393289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.393289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.966984 (E_RNA) where: Base-Base interactions energy: -301.571 where: short stacking energy: -108.735 Base-Backbone interact. energy: -0.160 local terms energy: -121.236476 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 11.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -586.125017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.125017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.490206 (E_RNA) where: Base-Base interactions energy: -420.134 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.020 local terms energy: -166.336435 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -582.074738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.074738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.556543 (E_RNA) where: Base-Base interactions energy: -423.827 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.000 local terms energy: -158.729477 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -50.970 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: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -565.605237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.605237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.774426 (E_RNA) where: Base-Base interactions energy: -416.364 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.126 local terms energy: -149.283930 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -571.299878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.299878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.552574 (E_RNA) where: Base-Base interactions energy: -415.092 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.008 local terms energy: -156.453331 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -48.948 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: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -568.040989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.040989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.989087 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.123 local terms energy: -142.123555 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -50.513 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: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -568.975728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.975728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.081425 (E_RNA) where: Base-Base interactions energy: -409.119 where: short stacking energy: -154.195 Base-Backbone interact. energy: -0.002 local terms energy: -159.959862 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -552.386130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.386130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.689339 (E_RNA) where: Base-Base interactions energy: -412.651 where: short stacking energy: -157.732 Base-Backbone interact. energy: -0.007 local terms energy: -140.058688 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -542.978622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.978622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.778047 (E_RNA) where: Base-Base interactions energy: -392.401 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.012 local terms energy: -151.364981 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.917 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: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -534.656618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.656618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.204529 (E_RNA) where: Base-Base interactions energy: -404.247 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.001 local terms energy: -131.612697 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -452.952475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.952475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.737073 (E_RNA) where: Base-Base interactions energy: -338.778 where: short stacking energy: -127.910 Base-Backbone interact. energy: 0.741 local terms energy: -125.700462 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 10.785 (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: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -580.511010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.511010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.853867 (E_RNA) where: Base-Base interactions energy: -422.631 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.087 local terms energy: -158.136217 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -587.404556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.404556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.751427 (E_RNA) where: Base-Base interactions energy: -423.136 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.001 local terms energy: -164.614569 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -50.417 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: 245 Temperature: 1.000000 Total energy: -573.940406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.940406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.271929 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.614 local terms energy: -150.298687 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -48.675 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: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -576.245500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.245500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.496448 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -159.258 Base-Backbone interact. energy: -0.289 local terms energy: -159.573369 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -50.399 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: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -569.308536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.308536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.564671 (E_RNA) where: Base-Base interactions energy: -403.158 where: short stacking energy: -147.000 Base-Backbone interact. energy: -0.290 local terms energy: -166.116195 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -48.140 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: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -561.245210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.245210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.979250 (E_RNA) where: Base-Base interactions energy: -404.204 where: short stacking energy: -155.735 Base-Backbone interact. energy: -0.005 local terms energy: -157.769318 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -48.960 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: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -557.554967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.554967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.474612 (E_RNA) where: Base-Base interactions energy: -412.205 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.045 local terms energy: -146.806748 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -538.094734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.094734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.501345 (E_RNA) where: Base-Base interactions energy: -398.826 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.010 local terms energy: -139.665962 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -48.320 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: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -528.130227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.130227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.895930 (E_RNA) where: Base-Base interactions energy: -394.954 where: short stacking energy: -154.597 Base-Backbone interact. energy: -0.013 local terms energy: -133.929660 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -49.407 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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -435.981346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.981346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.753593 (E_RNA) where: Base-Base interactions energy: -337.696 where: short stacking energy: -134.890 Base-Backbone interact. energy: 0.703 local terms energy: -109.760524 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 10.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -584.847817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.847817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080799 (E_RNA) where: Base-Base interactions energy: -417.486 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.043 local terms energy: -167.550973 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -593.146212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.146212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.676221 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.001 local terms energy: -167.695036 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -51.276 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: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -576.792091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.792091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.342748 (E_RNA) where: Base-Base interactions energy: -413.063 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.044 local terms energy: -164.235007 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -51.212 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: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -570.431580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.431580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.801172 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.001 local terms energy: -155.634059 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -50.367 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: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -562.627804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.627804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.794824 (E_RNA) where: Base-Base interactions energy: -410.121 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.111 local terms energy: -152.562602 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -562.141444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.141444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.503541 (E_RNA) where: Base-Base interactions energy: -404.207 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.020 local terms energy: -158.276625 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -47.977 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: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -558.395488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.395488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.977069 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.001 local terms energy: -149.559301 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -48.222 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: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -556.642700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.642700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.329606 (E_RNA) where: Base-Base interactions energy: -404.405 where: short stacking energy: -156.602 Base-Backbone interact. energy: -0.008 local terms energy: -152.916591 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -48.400 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: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -535.346841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.346841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.808170 (E_RNA) where: Base-Base interactions energy: -395.201 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.002 local terms energy: -140.605458 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -46.519 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: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -456.252826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.252826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.668343 (E_RNA) where: Base-Base interactions energy: -332.671 where: short stacking energy: -135.775 Base-Backbone interact. energy: -0.094 local terms energy: -126.126733 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -585.708508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.708508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.872470 (E_RNA) where: Base-Base interactions energy: -431.639 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.011 local terms energy: -154.222347 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -584.027456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.027456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.349495 (E_RNA) where: Base-Base interactions energy: -422.653 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.001 local terms energy: -161.695750 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -579.305320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.305320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.445701 (E_RNA) where: Base-Base interactions energy: -426.795 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.001 local terms energy: -152.649103 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -49.518 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: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -570.651251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.651251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.891282 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.001 local terms energy: -146.377157 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -564.411383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.411383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.498696 (E_RNA) where: Base-Base interactions energy: -415.461 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.122 local terms energy: -148.915372 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -47.509 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: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -565.205783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.205783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.608980 (E_RNA) where: Base-Base interactions energy: -416.873 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.175 local terms energy: -148.561113 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -47.113 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: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -560.177216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.177216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.350883 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.004 local terms energy: -148.269379 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -539.408153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.408153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.934884 (E_RNA) where: Base-Base interactions energy: -395.327 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.000 local terms energy: -144.607393 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -47.097 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: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -547.800651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.800651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.158017 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -149.139 Base-Backbone interact. energy: -0.000 local terms energy: -146.252952 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -470.605681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.605681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.782767 (E_RNA) where: Base-Base interactions energy: -342.783 where: short stacking energy: -122.283 Base-Backbone interact. energy: -0.356 local terms energy: -129.644391 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 2.177 (S_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: -582.228011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.228011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.536674 (E_RNA) where: Base-Base interactions energy: -416.235 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.017 local terms energy: -166.284474 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -49.766 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: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -580.397053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.397053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.458958 (E_RNA) where: Base-Base interactions energy: -416.898 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.001 local terms energy: -163.559511 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -575.079742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.079742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.771476 (E_RNA) where: Base-Base interactions energy: -421.375 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.159 local terms energy: -154.237182 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.429 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: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -572.707618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.707618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.870268 (E_RNA) where: Base-Base interactions energy: -411.916 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.002 local terms energy: -160.952438 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.163 (S_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: 248 Temperature: 1.100000 Total energy: -569.311547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.311547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.530519 (E_RNA) where: Base-Base interactions energy: -411.617 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.001 local terms energy: -157.912275 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -560.222575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.222575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.456019 (E_RNA) where: Base-Base interactions energy: -408.721 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.002 local terms energy: -151.733264 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -559.649058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.649058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.781964 (E_RNA) where: Base-Base interactions energy: -407.319 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.001 local terms energy: -152.462030 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -48.318 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: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -542.109303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.109303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.796621 (E_RNA) where: Base-Base interactions energy: -401.533 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.009 local terms energy: -141.255061 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -48.721 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: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -539.554054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.554054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.805471 (E_RNA) where: Base-Base interactions energy: -403.159 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.016 local terms energy: -137.189719 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -452.276501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.276501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.343858 (E_RNA) where: Base-Base interactions energy: -328.871 where: short stacking energy: -121.072 Base-Backbone interact. energy: 1.465 local terms energy: -128.938079 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -592.822396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.822396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.066624 (E_RNA) where: Base-Base interactions energy: -427.748 where: short stacking energy: -167.284 Base-Backbone interact. energy: 0.691 local terms energy: -166.009721 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -50.822 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: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -592.273095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.273095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.882571 (E_RNA) where: Base-Base interactions energy: -428.818 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.005 local terms energy: -164.059832 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -51.567 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: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -580.760243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.760243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.630639 (E_RNA) where: Base-Base interactions energy: -417.436 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.002 local terms energy: -164.192979 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -50.706 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: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -580.582157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.582157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.836788 (E_RNA) where: Base-Base interactions energy: -422.139 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.003 local terms energy: -158.870147 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -559.957998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.957998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.387786 (E_RNA) where: Base-Base interactions energy: -403.932 where: short stacking energy: -154.357 Base-Backbone interact. energy: -0.281 local terms energy: -156.175530 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -544.820926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.820926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.328779 (E_RNA) where: Base-Base interactions energy: -406.455 where: short stacking energy: -149.800 Base-Backbone interact. energy: -0.001 local terms energy: -138.872998 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -45.831 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: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -552.140113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.140113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.331172 (E_RNA) where: Base-Base interactions energy: -405.361 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.417 local terms energy: -146.553483 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -48.938 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: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -549.041871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.041871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.426794 (E_RNA) where: Base-Base interactions energy: -401.276 where: short stacking energy: -148.830 Base-Backbone interact. energy: -0.002 local terms energy: -148.148743 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -50.627 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: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -537.080345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.080345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.517428 (E_RNA) where: Base-Base interactions energy: -398.744 where: short stacking energy: -151.105 Base-Backbone interact. energy: 0.376 local terms energy: -139.150212 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -48.393 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: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -456.273787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.273787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.991935 (E_RNA) where: Base-Base interactions energy: -345.392 where: short stacking energy: -130.660 Base-Backbone interact. energy: -0.028 local terms energy: -115.571999 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 4.718 (S_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: 250 Temperature: 0.900000 Total energy: -589.457240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.457240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.185910 (E_RNA) where: Base-Base interactions energy: -425.407 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.238 local terms energy: -164.540629 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -50.908 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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -579.990480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.367690 (E_RNA) where: Base-Base interactions energy: -424.549 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.026 local terms energy: -155.792480 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -51.568 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: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -578.278027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.278027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.329467 (E_RNA) where: Base-Base interactions energy: -422.030 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.002 local terms energy: -156.297167 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.051 (S_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: 250 Temperature: 1.050000 Total energy: -576.942994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.942994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.610906 (E_RNA) where: Base-Base interactions energy: -414.950 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.064 local terms energy: -162.911999 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -550.711649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.711649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.055981 (E_RNA) where: Base-Base interactions energy: -418.166 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.012 local terms energy: -132.877751 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -45.060 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -555.036914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.036914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.273801 (E_RNA) where: Base-Base interactions energy: -405.426 where: short stacking energy: -154.570 Base-Backbone interact. energy: -0.001 local terms energy: -149.846981 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -49.380 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: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -550.512684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.512684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.084091 (E_RNA) where: Base-Base interactions energy: -395.417 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.010 local terms energy: -155.971855 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -542.646747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.646747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.011134 (E_RNA) where: Base-Base interactions energy: -405.080 where: short stacking energy: -153.321 Base-Backbone interact. energy: 0.177 local terms energy: -138.108089 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -47.768 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: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -539.426404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.426404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.084863 (E_RNA) where: Base-Base interactions energy: -402.250 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.003 local terms energy: -137.831716 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -452.176695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.176695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.632571 (E_RNA) where: Base-Base interactions energy: -334.780 where: short stacking energy: -128.412 Base-Backbone interact. energy: -0.292 local terms energy: -118.560822 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -598.057954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.057954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.121087 (E_RNA) where: Base-Base interactions energy: -433.196 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.003 local terms energy: -164.922421 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. 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: -592.276588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.276588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.398113 (E_RNA) where: Base-Base interactions energy: -430.004 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.041 local terms energy: -162.352716 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.122 (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: 251 Temperature: 1.000000 Total energy: -576.147318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.147318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.834468 (E_RNA) where: Base-Base interactions energy: -418.634 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.031 local terms energy: -158.169411 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -567.187523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.187523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.367251 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.002 local terms energy: -140.544714 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -52.820 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: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -566.563936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.563936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.108098 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.002 local terms energy: -142.773887 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -49.650 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: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -552.773878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.773878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.952565 (E_RNA) where: Base-Base interactions energy: -408.874 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.002 local terms energy: -145.215634 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -549.365051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.365051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.479840 (E_RNA) where: Base-Base interactions energy: -396.744 where: short stacking energy: -147.477 Base-Backbone interact. energy: -0.158 local terms energy: -152.577522 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -48.395 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: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -549.620114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.620114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.872578 (E_RNA) where: Base-Base interactions energy: -408.358 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.166 local terms energy: -141.348164 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -524.961148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.961148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.465572 (E_RNA) where: Base-Base interactions energy: -390.258 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.001 local terms energy: -135.206497 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -47.743 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: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -446.341370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.341370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.613382 (E_RNA) where: Base-Base interactions energy: -329.946 where: short stacking energy: -128.862 Base-Backbone interact. energy: -0.363 local terms energy: -121.303936 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -589.601591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.601591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.029165 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.002 local terms energy: -167.872578 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -52.063 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: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -580.685731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.685731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.238718 (E_RNA) where: Base-Base interactions energy: -418.272 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.001 local terms energy: -162.965687 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -50.812 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: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -573.603264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.603264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.095227 (E_RNA) where: Base-Base interactions energy: -428.224 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.004 local terms energy: -145.867667 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.646 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: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -562.528650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.020137 (E_RNA) where: Base-Base interactions energy: -407.407 where: short stacking energy: -153.976 Base-Backbone interact. energy: -0.106 local terms energy: -155.507015 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.284 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: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -568.646061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.646061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.211131 (E_RNA) where: Base-Base interactions energy: -413.360 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.016 local terms energy: -155.835321 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -564.186905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.186905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.387552 (E_RNA) where: Base-Base interactions energy: -418.222 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.018 local terms energy: -146.147370 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -47.138 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: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -547.329070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.329070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.028878 (E_RNA) where: Base-Base interactions energy: -408.253 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.002 local terms energy: -139.774747 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -48.493 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: 252 Temperature: 1.250000 Total energy: -536.253622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.253622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.196746 (E_RNA) where: Base-Base interactions energy: -394.548 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.000 local terms energy: -142.648893 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -46.790 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: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -529.346640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.346640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.049543 (E_RNA) where: Base-Base interactions energy: -393.072 where: short stacking energy: -149.677 Base-Backbone interact. energy: -0.004 local terms energy: -136.973999 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -45.903 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: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -462.620502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.620502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.008873 (E_RNA) where: Base-Base interactions energy: -355.317 where: short stacking energy: -125.425 Base-Backbone interact. energy: 1.362 local terms energy: -111.178365 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -593.507067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.507067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617771 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.212 local terms energy: -159.076896 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. 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: -577.893335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.893335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.099261 (E_RNA) where: Base-Base interactions energy: -419.173 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.007 local terms energy: -158.920059 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.011 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: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -579.708283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.708283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.034401 (E_RNA) where: Base-Base interactions energy: -425.416 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.001 local terms energy: -154.617430 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -562.317809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.317809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.196980 (E_RNA) where: Base-Base interactions energy: -417.187 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.047 local terms energy: -146.925394 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -570.200170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.200170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.492871 (E_RNA) where: Base-Base interactions energy: -415.752 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.289 local terms energy: -154.451509 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -51.334 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: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 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: -564.660691 (E_RNA) where: Base-Base interactions energy: -420.700 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.002 local terms energy: -144.305484 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -550.972893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.972893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.402717 (E_RNA) where: Base-Base interactions energy: -399.316 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.124 local terms energy: -151.962042 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -47.400 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: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -533.856148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.856148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.947937 (E_RNA) where: Base-Base interactions energy: -385.228 where: short stacking energy: -143.840 Base-Backbone interact. energy: -0.157 local terms energy: -148.562667 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -527.001612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.001612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.310475 (E_RNA) where: Base-Base interactions energy: -401.797 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.016 local terms energy: -125.537168 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -469.481655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.481655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.681834 (E_RNA) where: Base-Base interactions energy: -345.778 where: short stacking energy: -129.780 Base-Backbone interact. energy: 0.584 local terms energy: -126.488650 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -34.158 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: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -590.812933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.812933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.124863 (E_RNA) where: Base-Base interactions energy: -429.467 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.002 local terms energy: -161.655741 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -580.948196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.948196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.188850 (E_RNA) where: Base-Base interactions energy: -417.735 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.004 local terms energy: -163.449265 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -50.840 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: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -571.890681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.890681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.043754 (E_RNA) where: Base-Base interactions energy: -416.984 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.016 local terms energy: -155.044453 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -46.876 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: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -573.012969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.012969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.356146 (E_RNA) where: Base-Base interactions energy: -401.046 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.016 local terms energy: -172.293524 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.731 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: 254 Temperature: 1.100000 Total energy: -573.075003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.075003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.197988 (E_RNA) where: Base-Base interactions energy: -418.916 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.004 local terms energy: -155.661735 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -555.400301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.400301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.943174 (E_RNA) where: Base-Base interactions energy: -406.250 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.036 local terms energy: -149.657166 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -49.685 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: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -551.701577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.701577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.492651 (E_RNA) where: Base-Base interactions energy: -391.659 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.006 local terms energy: -160.827612 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -46.433 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: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -552.800613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.800613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.973311 (E_RNA) where: Base-Base interactions energy: -405.402 where: short stacking energy: -155.674 Base-Backbone interact. energy: 0.817 local terms energy: -148.388144 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.374 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: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -532.424927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.424927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.683376 (E_RNA) where: Base-Base interactions energy: -401.519 where: short stacking energy: -154.008 Base-Backbone interact. energy: -0.004 local terms energy: -131.159902 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -47.516 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: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -471.390580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.390580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.819456 (E_RNA) where: Base-Base interactions energy: -351.707 where: short stacking energy: -125.543 Base-Backbone interact. energy: 0.111 local terms energy: -121.532553 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -593.945467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.945467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.142377 (E_RNA) where: Base-Base interactions energy: -434.972 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.003 local terms energy: -159.167926 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -51.353 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: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -579.459640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.459640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.660392 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.361 local terms energy: -158.172240 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -583.108548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.108548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.341802 (E_RNA) where: Base-Base interactions energy: -430.316 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.044 local terms energy: -152.981943 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -573.275490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.275490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.542732 (E_RNA) where: Base-Base interactions energy: -410.126 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.000 local terms energy: -163.468935 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -558.332327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.332327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.865875 (E_RNA) where: Base-Base interactions energy: -408.981 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.001 local terms energy: -149.883257 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -50.218 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: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -561.086843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.086843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.293712 (E_RNA) where: Base-Base interactions energy: -406.988 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.008 local terms energy: -154.297447 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -49.444 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: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -554.849479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.849479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.205389 (E_RNA) where: Base-Base interactions energy: -402.179 where: short stacking energy: -153.707 Base-Backbone interact. energy: -0.021 local terms energy: -153.005698 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -48.536 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: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -547.501685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.501685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.331359 (E_RNA) where: Base-Base interactions energy: -396.124 where: short stacking energy: -160.114 Base-Backbone interact. energy: 0.504 local terms energy: -152.711627 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -48.988 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: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -533.204723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.204723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.991475 (E_RNA) where: Base-Base interactions energy: -400.488 where: short stacking energy: -152.454 Base-Backbone interact. energy: -0.125 local terms energy: -133.378004 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -48.308 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: 255 Temperature: 1.350000 Total energy: -481.263578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.263578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.998072 (E_RNA) where: Base-Base interactions energy: -364.166 where: short stacking energy: -134.735 Base-Backbone interact. energy: -0.182 local terms energy: -118.013469 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -590.152814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.152814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.595622 (E_RNA) where: Base-Base interactions energy: -425.704 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.045 local terms energy: -164.846312 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.788 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: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -572.343130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.343130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.465662 (E_RNA) where: Base-Base interactions energy: -409.621 where: short stacking energy: -155.326 Base-Backbone interact. energy: 1.004 local terms energy: -163.848786 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -572.202565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.202565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.854175 (E_RNA) where: Base-Base interactions energy: -417.104 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.239 local terms energy: -155.511711 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -557.275259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.275259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.918655 (E_RNA) where: Base-Base interactions energy: -407.080 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.002 local terms energy: -150.836251 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -49.562 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: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -564.342857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.342857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.705685 (E_RNA) where: Base-Base interactions energy: -409.394 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.010 local terms energy: -155.301608 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.283 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: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -553.021269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.021269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.260654 (E_RNA) where: Base-Base interactions energy: -407.888 where: short stacking energy: -152.295 Base-Backbone interact. energy: -0.016 local terms energy: -145.356793 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -45.180 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: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -554.397740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.397740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.627010 (E_RNA) where: Base-Base interactions energy: -405.697 where: short stacking energy: -153.391 Base-Backbone interact. energy: -0.001 local terms energy: -148.929347 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.024 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: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -550.540148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.540148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.000433 (E_RNA) where: Base-Base interactions energy: -391.429 where: short stacking energy: -156.593 Base-Backbone interact. energy: -0.002 local terms energy: -159.569547 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.624 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: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -539.492685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.492685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.816929 (E_RNA) where: Base-Base interactions energy: -401.512 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.010 local terms energy: -138.295540 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -48.007 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: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -477.637650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.637650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.338128 (E_RNA) where: Base-Base interactions energy: -359.012 where: short stacking energy: -130.516 Base-Backbone interact. energy: 6.026 local terms energy: -125.855417 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -587.832912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.832912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.161180 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.001 local terms energy: -163.355221 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -587.214797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.214797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.827793 (E_RNA) where: Base-Base interactions energy: -421.499 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.014 local terms energy: -166.314666 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -51.532 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: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -575.533600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.533600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.895989 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.003 local terms energy: -159.042829 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -49.013 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: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -571.722845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.722845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.896713 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -160.762 Base-Backbone interact. energy: 0.154 local terms energy: -151.626796 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.174 (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: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -564.736277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.736277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.743374 (E_RNA) where: Base-Base interactions energy: -414.479 where: short stacking energy: -157.480 Base-Backbone interact. energy: -0.001 local terms energy: -151.263674 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -48.661 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: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -558.300529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.300529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.780927 (E_RNA) where: Base-Base interactions energy: -401.647 where: short stacking energy: -156.313 Base-Backbone interact. energy: -0.054 local terms energy: -157.080008 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -48.000 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: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -547.139907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.139907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.942437 (E_RNA) where: Base-Base interactions energy: -403.061 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.001 local terms energy: -144.880937 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -49.078 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: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -554.228436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.228436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.383959 (E_RNA) where: Base-Base interactions energy: -411.586 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.001 local terms energy: -142.797132 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -47.843 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: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -535.066654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.066654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.469461 (E_RNA) where: Base-Base interactions energy: -390.325 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.008 local terms energy: -145.135894 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -46.477 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: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -480.541442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.541442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.146557 (E_RNA) where: Base-Base interactions energy: -364.172 where: short stacking energy: -126.639 Base-Backbone interact. energy: 0.270 local terms energy: -117.446481 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -587.230931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.230931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.473478 (E_RNA) where: Base-Base interactions energy: -429.288 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.157 local terms energy: -158.366789 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -582.601200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.601200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.859604 (E_RNA) where: Base-Base interactions energy: -425.504 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.001 local terms energy: -157.936569 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -577.318620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112885 (E_RNA) where: Base-Base interactions energy: -415.120 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.048 local terms energy: -162.944528 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -50.998 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: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -572.407017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.407017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.607765 (E_RNA) where: Base-Base interactions energy: -414.713 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.043 local terms energy: -157.851772 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -50.710 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: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -562.263455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.263455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.601567 (E_RNA) where: Base-Base interactions energy: -404.900 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.017 local terms energy: -157.915147 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -541.772275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.772275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.232120 (E_RNA) where: Base-Base interactions energy: -401.017 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.001 local terms energy: -141.213722 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -45.897 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: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -551.644881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.644881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.974739 (E_RNA) where: Base-Base interactions energy: -409.689 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.412 local terms energy: -141.873774 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -48.642 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: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -564.063735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.063735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.252017 (E_RNA) where: Base-Base interactions energy: -408.035 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.042 local terms energy: -156.177917 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -540.834620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.834620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.302485 (E_RNA) where: Base-Base interactions energy: -391.926 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.216 local terms energy: -149.160773 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -51.021 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: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -500.733882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.733882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.318254 (E_RNA) where: Base-Base interactions energy: -366.396 where: short stacking energy: -137.349 Base-Backbone interact. energy: -0.258 local terms energy: -134.664453 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -39.289 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: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -600.960916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.960916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.524373 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.004 local terms energy: -170.184863 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -48.933 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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -585.412948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.412948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.575697 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -159.483 Base-Backbone interact. energy: -0.003 local terms energy: -159.245944 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.163 (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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -579.744059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.744059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.984536 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.002 local terms energy: -155.065889 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.781 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: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -565.233206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.233206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.542401 (E_RNA) where: Base-Base interactions energy: -405.820 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.251 local terms energy: -159.483360 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -570.808449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.808449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.139359 (E_RNA) where: Base-Base interactions energy: -423.829 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.002 local terms energy: -147.307804 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.293 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: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -560.211318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.211318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.922860 (E_RNA) where: Base-Base interactions energy: -406.052 where: short stacking energy: -157.401 Base-Backbone interact. energy: -0.198 local terms energy: -155.113309 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -551.036527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.036527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.376842 (E_RNA) where: Base-Base interactions energy: -407.960 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.013 local terms energy: -143.403912 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -48.150 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: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -550.162792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.162792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.265252 (E_RNA) where: Base-Base interactions energy: -409.918 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.013 local terms energy: -142.358767 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -545.100521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.100521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.150605 (E_RNA) where: Base-Base interactions energy: -403.236 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.211 local terms energy: -142.703057 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -48.025 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: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -480.841429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.841429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.319290 (E_RNA) where: Base-Base interactions energy: -360.349 where: short stacking energy: -132.630 Base-Backbone interact. energy: 0.254 local terms energy: -122.847681 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -591.603437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.603437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.994508 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -172.746 Base-Backbone interact. energy: -0.001 local terms energy: -154.382553 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.590 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: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -592.308973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.308973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.561503 (E_RNA) where: Base-Base interactions energy: -423.218 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.006 local terms energy: -169.338001 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -51.989 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: 260 Temperature: 1.000000 Total energy: -578.909424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.909424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.416726 (E_RNA) where: Base-Base interactions energy: -413.479 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.040 local terms energy: -166.505162 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -563.883243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.883243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.128345 (E_RNA) where: Base-Base interactions energy: -415.451 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.001 local terms energy: -148.676502 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.583 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: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -569.288561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.288561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.529777 (E_RNA) where: Base-Base interactions energy: -415.463 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.239 local terms energy: -153.827717 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.257 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: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -544.784179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.784179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.799687 (E_RNA) where: Base-Base interactions energy: -393.959 where: short stacking energy: -152.190 Base-Backbone interact. energy: 0.226 local terms energy: -152.066538 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -48.418 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: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -551.039278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.039278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.278809 (E_RNA) where: Base-Base interactions energy: -400.909 where: short stacking energy: -154.325 Base-Backbone interact. energy: -0.007 local terms energy: -151.154336 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -534.785078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.785078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.048349 (E_RNA) where: Base-Base interactions energy: -399.836 where: short stacking energy: -148.946 Base-Backbone interact. energy: -0.007 local terms energy: -135.575841 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -490.911540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.911540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.187832 (E_RNA) where: Base-Base interactions energy: -366.789 where: short stacking energy: -135.679 Base-Backbone interact. energy: -0.240 local terms energy: -124.158047 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -42.581 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -525.204972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.204972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.623622 (E_RNA) where: Base-Base interactions energy: -389.948 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.034 local terms energy: -135.641818 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -46.578 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: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -595.749007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.749007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.897804 (E_RNA) where: Base-Base interactions energy: -428.942 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.676 local terms energy: -166.280054 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -48.993 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: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -586.953171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.953171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.115899 (E_RNA) where: Base-Base interactions energy: -426.586 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.007 local terms energy: -161.195349 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -563.668572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.668572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.379867 (E_RNA) where: Base-Base interactions energy: -403.914 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.039 local terms energy: -160.524802 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -574.125516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.125516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.666447 (E_RNA) where: Base-Base interactions energy: -411.710 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.023 local terms energy: -162.933715 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -50.634 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: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -558.436888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.436888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.624847 (E_RNA) where: Base-Base interactions energy: -410.025 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.034 local terms energy: -148.565812 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -49.842 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: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -551.318822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.318822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.028848 (E_RNA) where: Base-Base interactions energy: -403.758 where: short stacking energy: -152.027 Base-Backbone interact. energy: -0.001 local terms energy: -149.536689 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -556.509729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.509729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.931828 (E_RNA) where: Base-Base interactions energy: -408.427 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.581 local terms energy: -147.923826 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -50.264 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -529.773624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.773624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.712200 (E_RNA) where: Base-Base interactions energy: -401.774 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.017 local terms energy: -130.219967 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -498.892925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.892925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.755454 (E_RNA) where: Base-Base interactions energy: -380.388 where: short stacking energy: -146.892 Base-Backbone interact. energy: -0.519 local terms energy: -118.848356 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -40.563 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: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -533.746716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.746716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.865224 (E_RNA) where: Base-Base interactions energy: -402.018 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.005 local terms energy: -132.842208 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -49.584 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: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -592.423752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.423752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.512389 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.122 local terms energy: -162.870348 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -584.497361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.497361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.816643 (E_RNA) where: Base-Base interactions energy: -429.645 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.002 local terms energy: -155.169606 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -579.774787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.774787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.019333 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.007 local terms energy: -165.637652 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -50.535 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: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -575.325812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.325812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.619077 (E_RNA) where: Base-Base interactions energy: -416.896 where: short stacking energy: -164.146 Base-Backbone interact. energy: 0.440 local terms energy: -160.080671 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -555.751744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.751744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.099342 (E_RNA) where: Base-Base interactions energy: -402.402 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.002 local terms energy: -153.695277 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -48.998 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: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -540.791334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.791334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.306972 (E_RNA) where: Base-Base interactions energy: -394.672 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.005 local terms energy: -146.629150 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -47.994 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: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -552.043777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.043777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.521245 (E_RNA) where: Base-Base interactions energy: -403.264 where: short stacking energy: -152.612 Base-Backbone interact. energy: -0.007 local terms energy: -149.249401 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -46.697 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: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -535.775453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.775453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.966623 (E_RNA) where: Base-Base interactions energy: -404.852 where: short stacking energy: -157.310 Base-Backbone interact. energy: -0.002 local terms energy: -132.112046 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -48.090 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: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -544.883127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.883127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.527249 (E_RNA) where: Base-Base interactions energy: -407.399 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.001 local terms energy: -138.127021 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -50.371 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: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -502.438629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.438629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.241694 (E_RNA) where: Base-Base interactions energy: -376.271 where: short stacking energy: -133.745 Base-Backbone interact. energy: 4.039 local terms energy: -131.009172 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -41.317 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: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -591.881857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.881857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.485385 (E_RNA) where: Base-Base interactions energy: -425.688 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.001 local terms energy: -166.797103 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -50.949 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: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -585.435026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.435026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.492368 (E_RNA) where: Base-Base interactions energy: -422.704 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.003 local terms energy: -162.784677 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.057 (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: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -579.918780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.918780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832904 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.004 local terms energy: -165.096364 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -52.159 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: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -563.707861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.707861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.059422 (E_RNA) where: Base-Base interactions energy: -422.034 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.001 local terms energy: -142.023877 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -48.012 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: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -541.337402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.337402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.600745 (E_RNA) where: Base-Base interactions energy: -402.037 where: short stacking energy: -156.214 Base-Backbone interact. energy: -0.006 local terms energy: -139.557684 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -48.263 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: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -560.432035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.432035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.938815 (E_RNA) where: Base-Base interactions energy: -404.366 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.050 local terms energy: -156.522704 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -50.331 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: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -557.190354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.190354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.573495 (E_RNA) where: Base-Base interactions energy: -399.504 where: short stacking energy: -155.340 Base-Backbone interact. energy: -0.157 local terms energy: -157.912805 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.922 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: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -539.847179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.847179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.775226 (E_RNA) where: Base-Base interactions energy: -388.184 where: short stacking energy: -154.393 Base-Backbone interact. energy: 0.077 local terms energy: -152.667595 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -48.657 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: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -536.464288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.464288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.032120 (E_RNA) where: Base-Base interactions energy: -396.955 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.158 local terms energy: -139.918358 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -45.699 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: 263 Temperature: 1.350000 Total energy: -439.447347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.447347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.972400 (E_RNA) where: Base-Base interactions energy: -326.143 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.013 local terms energy: -118.992967 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -596.042190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.042190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.243522 (E_RNA) where: Base-Base interactions energy: -433.796 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.163 local terms energy: -162.284367 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -49.965 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: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -588.097795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.097795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.540489 (E_RNA) where: Base-Base interactions energy: -425.250 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.000 local terms energy: -163.290475 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -575.932613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.932613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.259647 (E_RNA) where: Base-Base interactions energy: -420.624 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.008 local terms energy: -155.626797 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -572.800665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.800665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.793084 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.280 local terms energy: -157.810843 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -49.938 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: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -562.012563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.012563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.317686 (E_RNA) where: Base-Base interactions energy: -409.087 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.012 local terms energy: -153.218126 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -540.233732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.233732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.615506 (E_RNA) where: Base-Base interactions energy: -406.727 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.002 local terms energy: -134.267700 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -554.376068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.376068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.695846 (E_RNA) where: Base-Base interactions energy: -410.303 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.005 local terms energy: -144.388567 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -49.886 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: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -543.297797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.297797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.566991 (E_RNA) where: Base-Base interactions energy: -411.600 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.039 local terms energy: -131.927963 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -47.674 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: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -537.355001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.355001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.491747 (E_RNA) where: Base-Base interactions energy: -397.272 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.000 local terms energy: -141.219743 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -47.104 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: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -468.312316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.312316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.656152 (E_RNA) where: Base-Base interactions energy: -347.522 where: short stacking energy: -128.258 Base-Backbone interact. energy: -0.045 local terms energy: -126.655071 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -592.671027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.671027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.889219 (E_RNA) where: Base-Base interactions energy: -427.844 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.157 local terms energy: -164.888073 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -585.097604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.097604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.441353 (E_RNA) where: Base-Base interactions energy: -425.809 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.003 local terms energy: -159.630234 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -49.644 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: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -590.672124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.672124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.984195 (E_RNA) where: Base-Base interactions energy: -428.841 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.004 local terms energy: -162.139714 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -49.540 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: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -579.676259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.676259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.953422 (E_RNA) where: Base-Base interactions energy: -415.077 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.211 local terms energy: -164.665170 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.397 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: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -574.994751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.994751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.186395 (E_RNA) where: Base-Base interactions energy: -419.896 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.002 local terms energy: -155.288403 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -50.220 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: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -561.667844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.667844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.000073 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.001 local terms energy: -148.563015 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -532.402011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.402011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.806828 (E_RNA) where: Base-Base interactions energy: -387.388 where: short stacking energy: -147.665 Base-Backbone interact. energy: -0.004 local terms energy: -147.256877 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -542.696167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.696167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.077838 (E_RNA) where: Base-Base interactions energy: -411.096 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.031 local terms energy: -135.716100 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.765 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -530.216345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.216345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.608463 (E_RNA) where: Base-Base interactions energy: -390.219 where: short stacking energy: -149.916 Base-Backbone interact. energy: -0.051 local terms energy: -140.338449 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -46.403 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: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -454.902992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.902992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.485161 (E_RNA) where: Base-Base interactions energy: -332.664 where: short stacking energy: -124.116 Base-Backbone interact. energy: -0.236 local terms energy: -124.619792 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -596.158456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.158456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.335946 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.042 local terms energy: -167.343493 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -581.229404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.229404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.485186 (E_RNA) where: Base-Base interactions energy: -427.862 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.002 local terms energy: -153.621165 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -50.821 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: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -588.117103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.117103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.593393 (E_RNA) where: Base-Base interactions energy: -418.781 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.468 local terms energy: -169.885053 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -572.297006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.297006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.551853 (E_RNA) where: Base-Base interactions energy: -418.176 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.007 local terms energy: -154.369168 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -48.975 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: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -567.302333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.302333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.479731 (E_RNA) where: Base-Base interactions energy: -413.403 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.003 local terms energy: -154.074636 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -554.343408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.343408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.670107 (E_RNA) where: Base-Base interactions energy: -409.887 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.007 local terms energy: -144.776124 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -557.516181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.516181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.884591 (E_RNA) where: Base-Base interactions energy: -406.978 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.299 local terms energy: -150.608197 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -50.221 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: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -548.165577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.165577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.518744 (E_RNA) where: Base-Base interactions energy: -409.533 where: short stacking energy: -156.771 Base-Backbone interact. energy: -0.334 local terms energy: -138.830041 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -528.253534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.253534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.505308 (E_RNA) where: Base-Base interactions energy: -389.546 where: short stacking energy: -144.258 Base-Backbone interact. energy: -0.021 local terms energy: -138.938024 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -508.758665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.758665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.217205 (E_RNA) where: Base-Base interactions energy: -378.808 where: short stacking energy: -140.363 Base-Backbone interact. energy: -0.011 local terms energy: -132.900191 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -589.655229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.655229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.175724 (E_RNA) where: Base-Base interactions energy: -426.873 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.001 local terms energy: -163.301974 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -51.743 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: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -575.456281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.456281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.581744 (E_RNA) where: Base-Base interactions energy: -417.835 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.001 local terms energy: -159.398980 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -572.888896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.888896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.167236 (E_RNA) where: Base-Base interactions energy: -414.121 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.003 local terms energy: -159.043872 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -49.547 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: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -561.879285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.879285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.076275 (E_RNA) where: Base-Base interactions energy: -412.056 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.043 local terms energy: -149.977070 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -50.512 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: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -560.105386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.105386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.569902 (E_RNA) where: Base-Base interactions energy: -413.182 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.011 local terms energy: -147.377076 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -560.299176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.299176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.637121 (E_RNA) where: Base-Base interactions energy: -398.814 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.002 local terms energy: -161.820325 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.749 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: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -541.323525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.323525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.196967 (E_RNA) where: Base-Base interactions energy: -398.935 where: short stacking energy: -157.094 Base-Backbone interact. energy: -0.246 local terms energy: -145.755725 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.739 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -536.395718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.395718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.846634 (E_RNA) where: Base-Base interactions energy: -396.618 where: short stacking energy: -147.687 Base-Backbone interact. energy: -0.176 local terms energy: -141.538937 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -522.666880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.666880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.544014 (E_RNA) where: Base-Base interactions energy: -385.721 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.491 local terms energy: -137.331661 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -513.692601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.692601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.347371 (E_RNA) where: Base-Base interactions energy: -383.593 where: short stacking energy: -138.669 Base-Backbone interact. energy: -0.417 local terms energy: -130.971530 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -592.149144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.149144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.433752 (E_RNA) where: Base-Base interactions energy: -426.516 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.001 local terms energy: -165.917430 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -51.636 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: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -583.393672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.393672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615971 (E_RNA) where: Base-Base interactions energy: -421.970 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.000 local terms energy: -161.645279 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.222 (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: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -577.622297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.622297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.093114 (E_RNA) where: Base-Base interactions energy: -417.754 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.002 local terms energy: -160.336322 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -50.800 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: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -567.497600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.497600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.856521 (E_RNA) where: Base-Base interactions energy: -403.389 where: short stacking energy: -152.378 Base-Backbone interact. energy: -0.001 local terms energy: -164.780298 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -562.750196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.750196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.082294 (E_RNA) where: Base-Base interactions energy: -414.621 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.005 local terms energy: -148.914666 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -548.086718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.086718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.639103 (E_RNA) where: Base-Base interactions energy: -404.137 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.008 local terms energy: -145.272734 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -550.595641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.595641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.038604 (E_RNA) where: Base-Base interactions energy: -406.253 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.001 local terms energy: -144.785427 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -48.131 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: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -553.408333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.408333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.679350 (E_RNA) where: Base-Base interactions energy: -408.386 where: short stacking energy: -155.752 Base-Backbone interact. energy: 0.941 local terms energy: -147.003267 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -532.955773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.955773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.747248 (E_RNA) where: Base-Base interactions energy: -389.015 where: short stacking energy: -145.603 Base-Backbone interact. energy: -0.001 local terms energy: -144.731292 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -47.998 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: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -503.451253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.451253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.323880 (E_RNA) where: Base-Base interactions energy: -385.358 where: short stacking energy: -146.623 Base-Backbone interact. energy: -0.019 local terms energy: -118.946948 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -45.269 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: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -601.415242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.415242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.807547 (E_RNA) where: Base-Base interactions energy: -428.099 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.001 local terms energy: -173.708344 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -50.138 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -579.691320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.691320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.831278 (E_RNA) where: Base-Base interactions energy: -424.109 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.002 local terms energy: -155.720564 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -49.465 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: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -581.228402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.228402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.370070 (E_RNA) where: Base-Base interactions energy: -420.654 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.001 local terms energy: -160.715146 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -52.182 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: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -570.796644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.796644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.998843 (E_RNA) where: Base-Base interactions energy: -416.363 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.213 local terms energy: -154.422674 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -553.742151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.742151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.702073 (E_RNA) where: Base-Base interactions energy: -403.996 where: short stacking energy: -150.672 Base-Backbone interact. energy: -0.001 local terms energy: -150.705790 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -47.927 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: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -563.956128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.956128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.221673 (E_RNA) where: Base-Base interactions energy: -416.632 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.001 local terms energy: -147.656544 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -547.070851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.070851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.374838 (E_RNA) where: Base-Base interactions energy: -407.651 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.005 local terms energy: -139.864145 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -545.024361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.024361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.498328 (E_RNA) where: Base-Base interactions energy: -397.014 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.135 local terms energy: -149.118152 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -527.906198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.906198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.356297 (E_RNA) where: Base-Base interactions energy: -375.420 where: short stacking energy: -144.615 Base-Backbone interact. energy: -0.002 local terms energy: -152.934112 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -47.445 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: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -512.800465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.800465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.486498 (E_RNA) where: Base-Base interactions energy: -396.217 where: short stacking energy: -147.595 Base-Backbone interact. energy: -0.076 local terms energy: -121.098374 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -588.820469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.820469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.286655 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.010 local terms energy: -160.912539 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -581.346346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.346346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541472 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.000 local terms energy: -160.451066 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -586.737553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.737553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.899262 (E_RNA) where: Base-Base interactions energy: -434.013 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.001 local terms energy: -152.885225 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -52.358 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: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -574.289454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.289454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.405219 (E_RNA) where: Base-Base interactions energy: -415.822 where: short stacking energy: -158.487 Base-Backbone interact. energy: 0.129 local terms energy: -158.712129 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -51.616 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: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -565.270325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.270325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.702011 (E_RNA) where: Base-Base interactions energy: -408.331 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.002 local terms energy: -157.368802 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -565.177044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.177044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.618640 (E_RNA) where: Base-Base interactions energy: -411.129 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.002 local terms energy: -154.487589 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -51.245 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: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -550.998558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.998558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.883821 (E_RNA) where: Base-Base interactions energy: -402.791 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.299 local terms energy: -149.341772 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -534.871074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.871074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.256958 (E_RNA) where: Base-Base interactions energy: -397.370 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.043 local terms energy: -140.721538 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.877 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -538.267861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.267861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.510235 (E_RNA) where: Base-Base interactions energy: -406.865 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.001 local terms energy: -132.220612 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -553.136371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.136371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.514434 (E_RNA) where: Base-Base interactions energy: -407.398 where: short stacking energy: -152.103 Base-Backbone interact. energy: -0.001 local terms energy: -146.116223 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -48.943 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: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -585.044893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.044893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166139 (E_RNA) where: Base-Base interactions energy: -421.327 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.000 local terms energy: -163.838660 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -586.360149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.360149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.527363 (E_RNA) where: Base-Base interactions energy: -419.338 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.000 local terms energy: -167.189289 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -580.623648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.623648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.004758 (E_RNA) where: Base-Base interactions energy: -425.279 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.001 local terms energy: -155.725187 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -51.735 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: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -568.290585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.290585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.602213 (E_RNA) where: Base-Base interactions energy: -409.256 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.002 local terms energy: -159.343962 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.574 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: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -561.921068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.921068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.172130 (E_RNA) where: Base-Base interactions energy: -412.321 where: short stacking energy: -152.569 Base-Backbone interact. energy: -0.009 local terms energy: -149.842552 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -50.246 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: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -554.453244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.453244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.079001 (E_RNA) where: Base-Base interactions energy: -403.840 where: short stacking energy: -150.329 Base-Backbone interact. energy: -0.000 local terms energy: -151.238785 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -51.263 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: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -548.946612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.946612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.500567 (E_RNA) where: Base-Base interactions energy: -407.492 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.240 local terms energy: -141.769034 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.109 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: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -543.386981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.386981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.816624 (E_RNA) where: Base-Base interactions energy: -403.083 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.000 local terms energy: -145.816664 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -530.053922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.053922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.619587 (E_RNA) where: Base-Base interactions energy: -393.810 where: short stacking energy: -150.299 Base-Backbone interact. energy: -0.050 local terms energy: -136.759890 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -48.491 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: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -534.421815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.421815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.939147 (E_RNA) where: Base-Base interactions energy: -396.015 where: short stacking energy: -151.160 Base-Backbone interact. energy: -0.527 local terms energy: -138.397007 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -49.514 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: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -585.884188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.884188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.246476 (E_RNA) where: Base-Base interactions energy: -420.421 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.001 local terms energy: -165.825245 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -51.854 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: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -590.087108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.087108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.158713 (E_RNA) where: Base-Base interactions energy: -421.562 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.001 local terms energy: -168.596643 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.737 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: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -564.356095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.356095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.840513 (E_RNA) where: Base-Base interactions energy: -420.897 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.001 local terms energy: -143.942206 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -567.494084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.494084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.833764 (E_RNA) where: Base-Base interactions energy: -417.136 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.001 local terms energy: -151.537411 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -561.129361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.129361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.389881 (E_RNA) where: Base-Base interactions energy: -414.215 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.011 local terms energy: -147.163363 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -43.985 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: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -556.751303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.751303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.961162 (E_RNA) where: Base-Base interactions energy: -409.840 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.017 local terms energy: -147.103982 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -49.269 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: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -558.149540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.149540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.550957 (E_RNA) where: Base-Base interactions energy: -404.171 where: short stacking energy: -154.902 Base-Backbone interact. energy: 0.891 local terms energy: -155.271486 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -46.500 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: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -533.539582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.539582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.907021 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.010 local terms energy: -125.679838 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -551.490482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.490482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.058502 (E_RNA) where: Base-Base interactions energy: -398.247 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.001 local terms energy: -153.810734 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -51.243 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: 272 Temperature: 1.350000 Total energy: -518.418827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.418827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.228203 (E_RNA) where: Base-Base interactions energy: -389.292 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.005 local terms energy: -129.934095 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -590.918312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.918312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.236640 (E_RNA) where: Base-Base interactions energy: -423.504 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.008 local terms energy: -167.725259 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.613 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: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -575.031230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.031230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.186454 (E_RNA) where: Base-Base interactions energy: -423.693 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.124 local terms energy: -151.369327 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.155 (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: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -583.769854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.769854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.884310 (E_RNA) where: Base-Base interactions energy: -422.412 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.008 local terms energy: -161.464236 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -578.764580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.764580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.423877 (E_RNA) where: Base-Base interactions energy: -422.716 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.003 local terms energy: -156.704618 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -51.845 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: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -563.891032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.891032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.237875 (E_RNA) where: Base-Base interactions energy: -415.768 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.001 local terms energy: -148.867151 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -556.036609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.036609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.429648 (E_RNA) where: Base-Base interactions energy: -407.600 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.002 local terms energy: -148.946374 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -555.360783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.360783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.039025 (E_RNA) where: Base-Base interactions energy: -405.473 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.001 local terms energy: -150.564405 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -50.002 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: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -537.637637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.637637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.159076 (E_RNA) where: Base-Base interactions energy: -405.598 where: short stacking energy: -155.454 Base-Backbone interact. energy: -0.013 local terms energy: -135.140907 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.593 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -550.827233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.827233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.447715 (E_RNA) where: Base-Base interactions energy: -411.096 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.003 local terms energy: -140.348490 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -51.628 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: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -521.872345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.872345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.558083 (E_RNA) where: Base-Base interactions energy: -389.615 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.372 local terms energy: -132.571231 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -46.033 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: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -587.921595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.921595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.003135 (E_RNA) where: Base-Base interactions energy: -432.380 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.003 local terms energy: -155.620771 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.082 (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: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -581.201844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.201844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.343939 (E_RNA) where: Base-Base interactions energy: -420.363 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.002 local terms energy: -160.979043 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -50.684 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: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -578.056972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.056972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.091221 (E_RNA) where: Base-Base interactions energy: -414.909 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.004 local terms energy: -163.178266 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -568.755736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.755736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.873203 (E_RNA) where: Base-Base interactions energy: -410.752 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.082 local terms energy: -158.039285 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.117 (S_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: 274 Temperature: 1.100000 Total energy: -554.469664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.469664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.650693 (E_RNA) where: Base-Base interactions energy: -407.108 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.017 local terms energy: -147.526240 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -47.200 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: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -566.642967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.642967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905874 (E_RNA) where: Base-Base interactions energy: -410.519 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.004 local terms energy: -156.383003 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -46.274 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: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -549.830666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.830666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.117335 (E_RNA) where: Base-Base interactions energy: -396.888 where: short stacking energy: -147.540 Base-Backbone interact. energy: -0.001 local terms energy: -155.784533 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.557 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -554.141287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.141287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.306548 (E_RNA) where: Base-Base interactions energy: -402.223 where: short stacking energy: -152.545 Base-Backbone interact. energy: -0.166 local terms energy: -152.652321 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -526.738575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.738575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.014939 (E_RNA) where: Base-Base interactions energy: -391.207 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.080 local terms energy: -135.728597 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -47.140 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: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -530.787574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.787574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.345146 (E_RNA) where: Base-Base interactions energy: -382.114 where: short stacking energy: -141.206 Base-Backbone interact. energy: -0.002 local terms energy: -149.229189 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -48.658 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: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -587.327550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.327550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.232870 (E_RNA) where: Base-Base interactions energy: -423.990 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.002 local terms energy: -164.240967 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -50.391 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: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -592.574855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.574855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.664220 (E_RNA) where: Base-Base interactions energy: -432.214 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.211 local terms energy: -160.238794 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.089 (S_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: 275 Temperature: 1.000000 Total energy: -580.874494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.874494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.031541 (E_RNA) where: Base-Base interactions energy: -418.554 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.001 local terms energy: -162.476733 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -50.772 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: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -569.787895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.787895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.083547 (E_RNA) where: Base-Base interactions energy: -416.854 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.124 local terms energy: -153.106089 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -49.586 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: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -556.671984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.671984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.097033 (E_RNA) where: Base-Base interactions energy: -415.199 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.030 local terms energy: -141.868066 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -50.350 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: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -550.339753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.339753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.474405 (E_RNA) where: Base-Base interactions energy: -401.211 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.005 local terms energy: -149.543806 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -552.499842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.499842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.647609 (E_RNA) where: Base-Base interactions energy: -407.709 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.020 local terms energy: -144.918781 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -547.574316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.574316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.051328 (E_RNA) where: Base-Base interactions energy: -405.492 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.021 local terms energy: -144.427833 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -524.566035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.566035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.095351 (E_RNA) where: Base-Base interactions energy: -386.396 where: short stacking energy: -144.295 Base-Backbone interact. energy: -0.124 local terms energy: -138.575038 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -46.670 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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -521.512042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.512042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.025259 (E_RNA) where: Base-Base interactions energy: -375.807 where: short stacking energy: -146.447 Base-Backbone interact. energy: -0.201 local terms energy: -147.017528 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -595.622578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.622578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.200495 (E_RNA) where: Base-Base interactions energy: -428.894 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.004 local terms energy: -167.302565 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -50.980 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: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -582.648593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.648593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.896118 (E_RNA) where: Base-Base interactions energy: -415.112 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.000 local terms energy: -167.783782 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -49.344 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: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -574.971432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.971432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.168016 (E_RNA) where: Base-Base interactions energy: -417.221 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.241 local terms energy: -157.705943 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -50.642 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: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -574.686532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.686532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.748801 (E_RNA) where: Base-Base interactions energy: -422.625 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.006 local terms energy: -152.117808 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -568.270904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.270904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.373358 (E_RNA) where: Base-Base interactions energy: -421.550 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.023 local terms energy: -148.571587 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -557.753834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.753834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.216965 (E_RNA) where: Base-Base interactions energy: -410.714 where: short stacking energy: -151.980 Base-Backbone interact. energy: -0.003 local terms energy: -147.719007 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -553.443800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.443800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.728972 (E_RNA) where: Base-Base interactions energy: -416.147 where: short stacking energy: -161.674 Base-Backbone interact. energy: 0.316 local terms energy: -137.897715 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -47.816 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: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -545.438166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.438166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.854680 (E_RNA) where: Base-Base interactions energy: -399.014 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.014 local terms energy: -146.826565 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -47.676 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: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -529.395260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.395260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.018501 (E_RNA) where: Base-Base interactions energy: -398.397 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.031 local terms energy: -131.590670 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -48.912 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: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -518.631308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.631308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.459942 (E_RNA) where: Base-Base interactions energy: -387.582 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.094 local terms energy: -132.613224 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -596.005643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.005643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.126384 (E_RNA) where: Base-Base interactions energy: -423.734 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.004 local terms energy: -172.388691 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -582.763909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.763909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.983680 (E_RNA) where: Base-Base interactions energy: -421.924 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.007 local terms energy: -161.052966 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -50.260 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: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -576.753132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.753132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.969499 (E_RNA) where: Base-Base interactions energy: -423.348 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.001 local terms energy: -153.620229 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -50.065 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: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -569.898133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.898133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.114556 (E_RNA) where: Base-Base interactions energy: -412.603 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.002 local terms energy: -157.509127 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -47.528 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: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -564.410983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.410983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.517886 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.004 local terms energy: -161.854582 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -553.510197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.510197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.648941 (E_RNA) where: Base-Base interactions energy: -410.523 where: short stacking energy: -152.839 Base-Backbone interact. energy: 1.133 local terms energy: -144.259395 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -550.341639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.341639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.593957 (E_RNA) where: Base-Base interactions energy: -394.686 where: short stacking energy: -150.962 Base-Backbone interact. energy: -0.242 local terms energy: -156.666255 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -48.656 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: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -546.706711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.706711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.287360 (E_RNA) where: Base-Base interactions energy: -398.541 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.005 local terms energy: -148.741652 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -51.018 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: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -530.548512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.548512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.947769 (E_RNA) where: Base-Base interactions energy: -381.010 where: short stacking energy: -143.289 Base-Backbone interact. energy: -0.001 local terms energy: -150.936233 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -48.878 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: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -504.073045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.073045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.422673 (E_RNA) where: Base-Base interactions energy: -374.003 where: short stacking energy: -137.344 Base-Backbone interact. energy: -0.047 local terms energy: -130.372089 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -45.430 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: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -592.763656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.763656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.913916 (E_RNA) where: Base-Base interactions energy: -432.277 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.000 local terms energy: -160.636311 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -49.522 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: 278 Temperature: 0.950000 Total energy: -592.026921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.026921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.219106 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.003 local terms energy: -168.639857 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -50.078 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: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -575.997557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.997557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.045917 (E_RNA) where: Base-Base interactions energy: -419.825 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.575 local terms energy: -155.645746 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -51.103 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: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -566.492269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.492269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.703592 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.001 local terms energy: -156.188622 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.470 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: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -572.853112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.853112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.647417 (E_RNA) where: Base-Base interactions energy: -417.354 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.012 local terms energy: -156.281448 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -51.171 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: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -563.250690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.250690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.738690 (E_RNA) where: Base-Base interactions energy: -411.764 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.008 local terms energy: -151.966132 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -49.185 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: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -562.336607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.336607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.541168 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.127 local terms energy: -154.897259 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.234 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: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -534.041394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.041394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.097500 (E_RNA) where: Base-Base interactions energy: -397.217 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.126 local terms energy: -137.753970 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -47.922 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: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -536.704168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.704168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.202455 (E_RNA) where: Base-Base interactions energy: -397.387 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.070 local terms energy: -139.745589 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -48.811 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: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -506.086789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.086789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.846259 (E_RNA) where: Base-Base interactions energy: -378.086 where: short stacking energy: -146.958 Base-Backbone interact. energy: -0.310 local terms energy: -128.449708 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -47.152 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: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -586.798997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.798997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.904343 (E_RNA) where: Base-Base interactions energy: -433.228 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.002 local terms energy: -153.673978 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -51.888 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: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -582.863826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.863826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.264858 (E_RNA) where: Base-Base interactions energy: -428.237 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.002 local terms energy: -155.025562 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -577.990206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.990206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.172132 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.004 local terms energy: -160.543406 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -49.618 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: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -561.030151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.030151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.341351 (E_RNA) where: Base-Base interactions energy: -411.834 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.023 local terms energy: -149.484067 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -559.204328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.204328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.641066 (E_RNA) where: Base-Base interactions energy: -415.986 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.006 local terms energy: -143.648920 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -49.164 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: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -566.634013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.634013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.993418 (E_RNA) where: Base-Base interactions energy: -417.192 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.001 local terms energy: -149.800422 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -51.486 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: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -552.010681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.010681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.064212 (E_RNA) where: Base-Base interactions energy: -408.037 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.038 local terms energy: -143.989809 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.054 (S_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: 279 Temperature: 1.250000 Total energy: -528.084367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.084367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.592637 (E_RNA) where: Base-Base interactions energy: -393.018 where: short stacking energy: -144.954 Base-Backbone interact. energy: -0.031 local terms energy: -135.544324 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -45.020 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: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -537.393231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.393231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.868242 (E_RNA) where: Base-Base interactions energy: -389.547 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.005 local terms energy: -148.316822 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -48.189 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: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -511.375558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.375558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.347464 (E_RNA) where: Base-Base interactions energy: -374.922 where: short stacking energy: -137.106 Base-Backbone interact. energy: -0.135 local terms energy: -137.290518 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -48.300 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: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -603.475059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.475059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.812989 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.001 local terms energy: -173.251656 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -53.271 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -585.277475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.277475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.666984 (E_RNA) where: Base-Base interactions energy: -420.328 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.001 local terms energy: -165.337933 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -48.154 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: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -583.100479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.100479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.327975 (E_RNA) where: Base-Base interactions energy: -424.253 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.456 local terms energy: -158.619489 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -569.298119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.298119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.868260 (E_RNA) where: Base-Base interactions energy: -416.271 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.011 local terms energy: -153.586266 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -48.122 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: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -566.758961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.758961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.156545 (E_RNA) where: Base-Base interactions energy: -411.418 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.631 local terms energy: -155.240641 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -550.604828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.604828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.956864 (E_RNA) where: Base-Base interactions energy: -400.754 where: short stacking energy: -154.224 Base-Backbone interact. energy: -0.001 local terms energy: -150.201778 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -48.717 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: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -537.382363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.382363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.673064 (E_RNA) where: Base-Base interactions energy: -394.304 where: short stacking energy: -146.702 Base-Backbone interact. energy: -0.001 local terms energy: -143.667936 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -543.511184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.511184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.051646 (E_RNA) where: Base-Base interactions energy: -397.408 where: short stacking energy: -147.824 Base-Backbone interact. energy: -0.001 local terms energy: -146.642953 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -47.465 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: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -533.548502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.548502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.140551 (E_RNA) where: Base-Base interactions energy: -384.026 where: short stacking energy: -150.011 Base-Backbone interact. energy: -0.030 local terms energy: -150.083956 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -46.262 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: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -533.114599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.114599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.825469 (E_RNA) where: Base-Base interactions energy: -389.849 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.001 local terms energy: -143.975591 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -50.122 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: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -597.160588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.160588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.428893 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.123 local terms energy: -163.609554 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.691 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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -593.832652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.832652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.137981 (E_RNA) where: Base-Base interactions energy: -425.418 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.008 local terms energy: -168.711739 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -53.236 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -583.534575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.534575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.981460 (E_RNA) where: Base-Base interactions energy: -418.624 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.282 local terms energy: -165.075992 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -51.577 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: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -564.648340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.648340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.094240 (E_RNA) where: Base-Base interactions energy: -408.299 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.051 local terms energy: -156.744429 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -570.798236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.798236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.057981 (E_RNA) where: Base-Base interactions energy: -411.396 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.003 local terms energy: -159.658742 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -51.110 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: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -552.596906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.596906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.035409 (E_RNA) where: Base-Base interactions energy: -412.729 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.004 local terms energy: -140.302661 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -48.294 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: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -533.561653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.561653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.383401 (E_RNA) where: Base-Base interactions energy: -395.693 where: short stacking energy: -150.240 Base-Backbone interact. energy: -0.004 local terms energy: -138.685647 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -542.473385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.473385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.790305 (E_RNA) where: Base-Base interactions energy: -407.911 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.051 local terms energy: -137.463451 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.636 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -530.002102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.002102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.641304 (E_RNA) where: Base-Base interactions energy: -390.329 where: short stacking energy: -149.131 Base-Backbone interact. energy: -0.001 local terms energy: -140.311599 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -47.685 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: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -527.602513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.602513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.834983 (E_RNA) where: Base-Base interactions energy: -397.628 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.003 local terms energy: -131.498829 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -592.265892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.265892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.402696 (E_RNA) where: Base-Base interactions energy: -428.129 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.004 local terms energy: -164.270002 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -52.165 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: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -593.156163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.156163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.385021 (E_RNA) where: Base-Base interactions energy: -423.895 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.004 local terms energy: -169.866709 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -576.406121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.406121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.489709 (E_RNA) where: Base-Base interactions energy: -410.229 where: short stacking energy: -161.417 Base-Backbone interact. energy: 0.242 local terms energy: -166.502029 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -51.799 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: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -561.645829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.645829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.931900 (E_RNA) where: Base-Base interactions energy: -409.813 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.240 local terms energy: -151.878771 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -50.010 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: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -572.455701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.455701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.068814 (E_RNA) where: Base-Base interactions energy: -417.457 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.157 local terms energy: -155.454963 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -50.368 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: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -557.572578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.572578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.048518 (E_RNA) where: Base-Base interactions energy: -403.992 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.042 local terms energy: -154.013589 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -542.643584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.643584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.741675 (E_RNA) where: Base-Base interactions energy: -402.642 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.007 local terms energy: -141.092827 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -47.430 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: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -522.494749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.494749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.918014 (E_RNA) where: Base-Base interactions energy: -393.277 where: short stacking energy: -149.696 Base-Backbone interact. energy: -0.005 local terms energy: -129.635619 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -45.609 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: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -540.370093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.370093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.446909 (E_RNA) where: Base-Base interactions energy: -392.415 where: short stacking energy: -144.770 Base-Backbone interact. energy: -0.132 local terms energy: -147.899972 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -530.408253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.408253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.146382 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.009 local terms energy: -134.142977 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -48.081 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: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -587.859568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.859568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.470213 (E_RNA) where: Base-Base interactions energy: -423.246 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.124 local terms energy: -165.099513 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -51.512 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: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -589.980218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.980218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.133584 (E_RNA) where: Base-Base interactions energy: -424.952 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.002 local terms energy: -165.179377 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -48.494 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: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -580.821974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.821974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.938694 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.000 local terms energy: -162.988428 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -49.458 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: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -579.854152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.854152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.898053 (E_RNA) where: Base-Base interactions energy: -423.358 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.005 local terms energy: -157.534946 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -565.465758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.465758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.593407 (E_RNA) where: Base-Base interactions energy: -410.298 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.290 local terms energy: -156.471897 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -557.563164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.563164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.721769 (E_RNA) where: Base-Base interactions energy: -409.658 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.575 local terms energy: -147.489031 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -48.956 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: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -545.858260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.858260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.223583 (E_RNA) where: Base-Base interactions energy: -399.193 where: short stacking energy: -148.400 Base-Backbone interact. energy: -0.039 local terms energy: -147.838272 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -538.993058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.993058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.601243 (E_RNA) where: Base-Base interactions energy: -397.586 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.002 local terms energy: -142.013532 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -46.674 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: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -532.421904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.421904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.907470 (E_RNA) where: Base-Base interactions energy: -397.854 where: short stacking energy: -149.895 Base-Backbone interact. energy: -0.003 local terms energy: -135.050446 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -48.967 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: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -527.207172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.207172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.307909 (E_RNA) where: Base-Base interactions energy: -392.876 where: short stacking energy: -146.271 Base-Backbone interact. energy: -0.005 local terms energy: -135.682089 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -591.414282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.414282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.661554 (E_RNA) where: Base-Base interactions energy: -428.198 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.003 local terms energy: -163.460219 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -52.646 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: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -589.764902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.764902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934275 (E_RNA) where: Base-Base interactions energy: -429.128 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.001 local terms energy: -160.805384 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -581.167885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.167885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.264211 (E_RNA) where: Base-Base interactions energy: -419.063 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.002 local terms energy: -162.199036 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -566.609149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.609149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099074 (E_RNA) where: Base-Base interactions energy: -413.671 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.002 local terms energy: -153.425473 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -49.149 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: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -563.025527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.025527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.492313 (E_RNA) where: Base-Base interactions energy: -410.756 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.003 local terms energy: -152.733084 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -557.929709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.929709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.055518 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.005 local terms energy: -147.035232 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -51.525 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: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -537.125448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.125448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.926830 (E_RNA) where: Base-Base interactions energy: -383.826 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.019 local terms energy: -154.836895 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -535.736103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.736103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.282625 (E_RNA) where: Base-Base interactions energy: -387.815 where: short stacking energy: -145.157 Base-Backbone interact. energy: -0.001 local terms energy: -148.685787 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -521.606904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.606904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.916797 (E_RNA) where: Base-Base interactions energy: -395.734 where: short stacking energy: -142.499 Base-Backbone interact. energy: -0.626 local terms energy: -125.556725 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -44.068 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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -529.662336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.662336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.718336 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.009 local terms energy: -133.097621 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -47.302 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: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -587.463382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.463382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.946344 (E_RNA) where: Base-Base interactions energy: -419.635 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.000 local terms energy: -168.311032 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -50.825 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: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -589.076482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.076482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.386167 (E_RNA) where: Base-Base interactions energy: -428.065 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.000 local terms energy: -161.320915 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -50.289 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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -580.461792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.461792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.800269 (E_RNA) where: Base-Base interactions energy: -418.880 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.296 local terms energy: -161.624432 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -51.646 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: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -578.414901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.414901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.829219 (E_RNA) where: Base-Base interactions energy: -412.382 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.001 local terms energy: -166.445959 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -561.224094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.224094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.336323 (E_RNA) where: Base-Base interactions energy: -408.026 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.001 local terms energy: -153.309311 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -49.477 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: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -542.754455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.754455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.270603 (E_RNA) where: Base-Base interactions energy: -410.063 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.006 local terms energy: -133.201589 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -47.898 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: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -551.217700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.217700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.299315 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.127 local terms energy: -139.883438 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -535.909159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.909159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.295953 (E_RNA) where: Base-Base interactions energy: -393.964 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.222 local terms energy: -142.583744 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -527.274727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.274727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.654914 (E_RNA) where: Base-Base interactions energy: -390.740 where: short stacking energy: -146.967 Base-Backbone interact. energy: -0.022 local terms energy: -136.892207 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -44.836 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: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -526.476693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.476693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.769471 (E_RNA) where: Base-Base interactions energy: -384.922 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.001 local terms energy: -142.290582 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -593.637058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.637058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.814464 (E_RNA) where: Base-Base interactions energy: -430.052 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.001 local terms energy: -163.762218 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.177 (S_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: 286 Temperature: 0.950000 Total energy: -579.572837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.572837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.932971 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.001 local terms energy: -156.445726 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -577.901961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.901961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.151022 (E_RNA) where: Base-Base interactions energy: -417.604 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.002 local terms energy: -160.545708 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -50.705 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: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -567.781251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.781251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.028812 (E_RNA) where: Base-Base interactions energy: -412.195 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.281 local terms energy: -155.552216 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.948 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: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -544.255228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.255228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.531006 (E_RNA) where: Base-Base interactions energy: -403.923 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.010 local terms energy: -140.597890 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -47.464 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: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -565.901418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.901418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.508281 (E_RNA) where: Base-Base interactions energy: -418.793 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.294 local terms energy: -147.422072 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -48.938 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: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -548.837179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.837179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.218555 (E_RNA) where: Base-Base interactions energy: -398.282 where: short stacking energy: -149.733 Base-Backbone interact. energy: -0.004 local terms energy: -150.932348 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.304 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: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -553.644172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.644172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.164014 (E_RNA) where: Base-Base interactions energy: -404.904 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.286 local terms energy: -148.973505 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -50.318 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: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -533.927628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.927628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.191834 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -149.171 Base-Backbone interact. energy: -0.040 local terms energy: -128.730068 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -49.450 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: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -519.525770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.525770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.771675 (E_RNA) where: Base-Base interactions energy: -380.818 where: short stacking energy: -145.054 Base-Backbone interact. energy: -0.001 local terms energy: -138.952137 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -48.539 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: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -593.396695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.396695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.632765 (E_RNA) where: Base-Base interactions energy: -429.818 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.012 local terms energy: -163.802907 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -51.620 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: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -590.685471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.685471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.835568 (E_RNA) where: Base-Base interactions energy: -431.399 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.002 local terms energy: -159.434666 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.684 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: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -573.687936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.687936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.940135 (E_RNA) where: Base-Base interactions energy: -419.692 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.006 local terms energy: -155.651019 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -576.192373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.192373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.534679 (E_RNA) where: Base-Base interactions energy: -415.067 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.000 local terms energy: -161.467680 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -49.471 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: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -572.799018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.799018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010829 (E_RNA) where: Base-Base interactions energy: -410.309 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.001 local terms energy: -162.701289 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -48.334 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: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -554.996785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.996785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.363026 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.124 local terms energy: -151.374304 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -48.313 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: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -557.044180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.044180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.853717 (E_RNA) where: Base-Base interactions energy: -400.605 where: short stacking energy: -151.383 Base-Backbone interact. energy: -0.130 local terms energy: -157.118296 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -48.652 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: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -523.423989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.423989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.353634 (E_RNA) where: Base-Base interactions energy: -390.255 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.004 local terms energy: -134.094476 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -529.105820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.105820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.799077 (E_RNA) where: Base-Base interactions energy: -396.303 where: short stacking energy: -146.499 Base-Backbone interact. energy: 0.283 local terms energy: -133.779847 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -44.128 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: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -526.010332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.010332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.348416 (E_RNA) where: Base-Base interactions energy: -399.149 where: short stacking energy: -152.744 Base-Backbone interact. energy: -0.002 local terms energy: -127.197396 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -48.268 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: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -598.702391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.702391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.977676 (E_RNA) where: Base-Base interactions energy: -428.730 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.001 local terms energy: -170.414984 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -590.517556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.517556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.030388 (E_RNA) where: Base-Base interactions energy: -419.462 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.001 local terms energy: -171.567144 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -50.152 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: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -574.834982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.834982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.203336 (E_RNA) where: Base-Base interactions energy: -421.909 where: short stacking energy: -167.463 Base-Backbone interact. energy: 1.398 local terms energy: -154.736036 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -564.098307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.098307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.378155 (E_RNA) where: Base-Base interactions energy: -418.604 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.207 local terms energy: -145.566376 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.280 (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: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -562.051178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.051178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.550299 (E_RNA) where: Base-Base interactions energy: -407.358 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.000 local terms energy: -155.191887 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -558.802874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.802874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.485894 (E_RNA) where: Base-Base interactions energy: -399.946 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.001 local terms energy: -159.791461 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -536.392448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.392448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.976137 (E_RNA) where: Base-Base interactions energy: -392.614 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.005 local terms energy: -144.356582 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -541.656060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.656060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.510460 (E_RNA) where: Base-Base interactions energy: -397.710 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.051 local terms energy: -144.748961 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -47.896 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: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -524.183524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.183524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.050952 (E_RNA) where: Base-Base interactions energy: -377.991 where: short stacking energy: -137.429 Base-Backbone interact. energy: -0.621 local terms energy: -146.438022 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -532.515650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.515650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.408198 (E_RNA) where: Base-Base interactions energy: -389.005 where: short stacking energy: -145.113 Base-Backbone interact. energy: -0.002 local terms energy: -145.010363 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -595.570152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.825207 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -171.487 Base-Backbone interact. energy: -0.002 local terms energy: -164.071495 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -50.240 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: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -590.090342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.090342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.547428 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.001 local terms energy: -168.176862 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -50.742 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: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -586.162157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.162157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.673191 (E_RNA) where: Base-Base interactions energy: -419.034 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.293 local terms energy: -167.346647 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -569.708053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.708053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.962800 (E_RNA) where: Base-Base interactions energy: -413.824 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.001 local terms energy: -156.138169 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.360 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: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -557.561473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.561473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.020568 (E_RNA) where: Base-Base interactions energy: -414.512 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.001 local terms energy: -143.523205 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -550.985624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.985624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.250054 (E_RNA) where: Base-Base interactions energy: -405.444 where: short stacking energy: -156.345 Base-Backbone interact. energy: -0.004 local terms energy: -145.801143 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -47.326 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: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -565.111353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.111353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.259547 (E_RNA) where: Base-Base interactions energy: -410.412 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.002 local terms energy: -154.845045 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -529.763458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.763458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.809123 (E_RNA) where: Base-Base interactions energy: -397.621 where: short stacking energy: -155.200 Base-Backbone interact. energy: -0.003 local terms energy: -133.184936 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -46.571 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: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -544.035411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.035411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.357919 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.008 local terms energy: -146.337036 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -50.287 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: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -500.026165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.026165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.562466 (E_RNA) where: Base-Base interactions energy: -379.222 where: short stacking energy: -140.831 Base-Backbone interact. energy: -0.212 local terms energy: -122.952382 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -9.170 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -592.610379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.610379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.918259 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.011 local terms energy: -158.697263 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -583.283508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.283508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.371164 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.001 local terms energy: -166.631803 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -575.905759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.905759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.296684 (E_RNA) where: Base-Base interactions energy: -419.424 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.002 local terms energy: -156.871373 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -577.565161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.565161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.012559 (E_RNA) where: Base-Base interactions energy: -415.542 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.001 local terms energy: -162.470085 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.166 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: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -549.755852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.755852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.860693 (E_RNA) where: Base-Base interactions energy: -404.749 where: short stacking energy: -156.824 Base-Backbone interact. energy: 0.602 local terms energy: -146.712738 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -49.950 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: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -548.066342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.066342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.732653 (E_RNA) where: Base-Base interactions energy: -397.018 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.013 local terms energy: -151.701589 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -48.506 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: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -546.053044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.053044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.461836 (E_RNA) where: Base-Base interactions energy: -390.625 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.002 local terms energy: -155.835006 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -48.564 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: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -536.401744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.401744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.767462 (E_RNA) where: Base-Base interactions energy: -397.744 where: short stacking energy: -150.360 Base-Backbone interact. energy: -0.002 local terms energy: -139.545257 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -541.240298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.240298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.117390 (E_RNA) where: Base-Base interactions energy: -394.564 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.280 local terms energy: -147.273352 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -520.463492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.463492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.270487 (E_RNA) where: Base-Base interactions energy: -397.848 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.015 local terms energy: -123.407314 where: bonds (distance) C4'-P energy: -11.069 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -46.742 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: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -586.811252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.811252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.865792 (E_RNA) where: Base-Base interactions energy: -419.719 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.015 local terms energy: -167.131851 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.055 (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: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -572.089503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.089503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.114598 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.001 local terms energy: -151.772359 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. 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: -584.817253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.817253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.970736 (E_RNA) where: Base-Base interactions energy: -425.316 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.009 local terms energy: -159.646039 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -49.953 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: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -564.458902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.458902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.767983 (E_RNA) where: Base-Base interactions energy: -423.048 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.003 local terms energy: -141.716564 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -47.576 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: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -558.361959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.361959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.612162 (E_RNA) where: Base-Base interactions energy: -410.193 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.022 local terms energy: -148.689521 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -570.370811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.370811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.887208 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.000 local terms energy: -153.295149 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -49.101 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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -544.640580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.640580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.025907 (E_RNA) where: Base-Base interactions energy: -397.896 where: short stacking energy: -155.290 Base-Backbone interact. energy: -0.213 local terms energy: -146.917454 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -48.652 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: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -533.391772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.391772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.845916 (E_RNA) where: Base-Base interactions energy: -382.415 where: short stacking energy: -149.210 Base-Backbone interact. energy: -0.004 local terms energy: -152.163859 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -523.527482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.527482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.268330 (E_RNA) where: Base-Base interactions energy: -387.698 where: short stacking energy: -142.594 Base-Backbone interact. energy: -0.012 local terms energy: -136.558216 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -48.387 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: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -534.998931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.998931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.217269 (E_RNA) where: Base-Base interactions energy: -406.722 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.095 local terms energy: -128.399674 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.218 (S_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: 292 Temperature: 0.900000 Total energy: -590.771494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.771494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.017286 (E_RNA) where: Base-Base interactions energy: -422.625 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.000 local terms energy: -168.391478 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -51.392 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: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -583.092384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.092384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414208 (E_RNA) where: Base-Base interactions energy: -423.599 where: short stacking energy: -161.912 Base-Backbone interact. energy: -0.003 local terms energy: -159.812296 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -579.243761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.243761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.591847 (E_RNA) where: Base-Base interactions energy: -418.856 where: short stacking energy: -163.380 Base-Backbone interact. energy: 0.247 local terms energy: -160.981972 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -557.373343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.373343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.949188 (E_RNA) where: Base-Base interactions energy: -411.627 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.007 local terms energy: -146.315474 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -47.511 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: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -565.919568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.919568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.360133 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.001 local terms energy: -149.177232 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -47.426 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: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -555.118493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.118493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.360520 (E_RNA) where: Base-Base interactions energy: -404.460 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.001 local terms energy: -150.899761 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -49.885 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: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -549.495832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.495832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.858649 (E_RNA) where: Base-Base interactions energy: -404.942 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.012 local terms energy: -145.680262 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -542.571364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.571364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.776449 (E_RNA) where: Base-Base interactions energy: -399.525 where: short stacking energy: -154.476 Base-Backbone interact. energy: -0.486 local terms energy: -147.111553 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -508.009755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.009755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.344285 (E_RNA) where: Base-Base interactions energy: -382.159 where: short stacking energy: -144.338 Base-Backbone interact. energy: -0.004 local terms energy: -126.180849 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -44.554 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: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -529.584399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.584399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.086335 (E_RNA) where: Base-Base interactions energy: -395.108 where: short stacking energy: -151.893 Base-Backbone interact. energy: -0.005 local terms energy: -135.276650 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -599.742072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.742072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.229447 (E_RNA) where: Base-Base interactions energy: -434.143 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.001 local terms energy: -166.085923 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -50.416 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: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -579.254291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.254291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.860871 (E_RNA) where: Base-Base interactions energy: -415.799 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.014 local terms energy: -164.048402 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -51.104 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: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -572.351623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.351623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.645658 (E_RNA) where: Base-Base interactions energy: -411.057 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.002 local terms energy: -163.045199 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -571.086774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.086774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.286174 (E_RNA) where: Base-Base interactions energy: -413.781 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.042 local terms energy: -157.509746 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -553.683467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.683467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.179750 (E_RNA) where: Base-Base interactions energy: -406.329 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.001 local terms energy: -147.850153 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -47.272 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: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -565.090118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.090118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.474559 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.001 local terms energy: -149.591625 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -551.209619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.209619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.654386 (E_RNA) where: Base-Base interactions energy: -403.013 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.007 local terms energy: -149.109315 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -530.648112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.648112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.876041 (E_RNA) where: Base-Base interactions energy: -401.516 where: short stacking energy: -151.866 Base-Backbone interact. energy: -0.017 local terms energy: -129.342887 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -47.607 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: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -521.978877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.978877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.605036 (E_RNA) where: Base-Base interactions energy: -391.863 where: short stacking energy: -144.706 Base-Backbone interact. energy: 2.424 local terms energy: -135.756815 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.590 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -526.373683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.373683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.824250 (E_RNA) where: Base-Base interactions energy: -388.381 where: short stacking energy: -147.297 Base-Backbone interact. energy: -0.005 local terms energy: -138.484765 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -591.486581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.486581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.925877 (E_RNA) where: Base-Base interactions energy: -429.662 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.005 local terms energy: -162.259505 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -47.446 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: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -586.370748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.370748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.565732 (E_RNA) where: Base-Base interactions energy: -422.885 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.000 local terms energy: -163.680779 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.195 (S_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: 294 Temperature: 1.000000 Total energy: -571.805542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.805542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.842810 (E_RNA) where: Base-Base interactions energy: -414.869 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.005 local terms energy: -157.968870 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -49.801 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: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -564.816888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.816888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.114303 (E_RNA) where: Base-Base interactions energy: -411.823 where: short stacking energy: -159.785 Base-Backbone interact. energy: -0.002 local terms energy: -153.917771 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -565.316373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.316373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.538988 (E_RNA) where: Base-Base interactions energy: -415.578 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.008 local terms energy: -149.952842 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -46.923 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: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -554.658721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.658721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.870358 (E_RNA) where: Base-Base interactions energy: -411.718 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.002 local terms energy: -143.149946 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.555 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: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -548.958401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.958401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.256472 (E_RNA) where: Base-Base interactions energy: -394.086 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.007 local terms energy: -155.162780 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -49.329 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: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -549.718414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.718414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.963635 (E_RNA) where: Base-Base interactions energy: -401.476 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.002 local terms energy: -148.765006 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -540.629328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.629328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.526398 (E_RNA) where: Base-Base interactions energy: -393.494 where: short stacking energy: -151.680 Base-Backbone interact. energy: -0.002 local terms energy: -148.031009 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -49.287 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: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -522.389353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.389353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.628417 (E_RNA) where: Base-Base interactions energy: -384.918 where: short stacking energy: -142.463 Base-Backbone interact. energy: -0.001 local terms energy: -140.946425 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -590.444411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.444411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.661100 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -165.695 Base-Backbone interact. energy: 0.047 local terms energy: -165.846947 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -51.417 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: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -573.290897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.290897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.377269 (E_RNA) where: Base-Base interactions energy: -412.924 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.173 local terms energy: -160.677133 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -579.452521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.452521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.682463 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.042 local terms energy: -159.552002 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -52.104 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: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -567.405847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.405847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.155793 (E_RNA) where: Base-Base interactions energy: -403.273 where: short stacking energy: -154.143 Base-Backbone interact. energy: -0.001 local terms energy: -165.006835 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -562.369968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.369968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.559984 (E_RNA) where: Base-Base interactions energy: -403.500 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.000 local terms energy: -160.555844 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -547.857307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.857307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.763127 (E_RNA) where: Base-Base interactions energy: -407.237 where: short stacking energy: -154.110 Base-Backbone interact. energy: -0.001 local terms energy: -141.526004 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -49.410 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: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -549.430010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.430010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.794399 (E_RNA) where: Base-Base interactions energy: -400.069 where: short stacking energy: -151.727 Base-Backbone interact. energy: -0.001 local terms energy: -150.032314 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -543.080427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.080427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.920935 (E_RNA) where: Base-Base interactions energy: -392.495 where: short stacking energy: -154.175 Base-Backbone interact. energy: 0.593 local terms energy: -152.018077 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -49.675 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: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -537.773008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.773008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.771405 (E_RNA) where: Base-Base interactions energy: -404.099 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.090 local terms energy: -134.874297 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -526.834455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.834455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.592085 (E_RNA) where: Base-Base interactions energy: -376.209 where: short stacking energy: -143.005 Base-Backbone interact. energy: 0.593 local terms energy: -152.029481 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -580.939083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.939083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.129179 (E_RNA) where: Base-Base interactions energy: -425.090 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.005 local terms energy: -156.033852 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.190 (S_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: 296 Temperature: 0.950000 Total energy: -582.041495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.041495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.239709 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -162.853 Base-Backbone interact. energy: 0.312 local terms energy: -152.267831 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.856 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: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -579.309754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.309754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.653108 (E_RNA) where: Base-Base interactions energy: -428.448 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.001 local terms energy: -152.048811 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -572.888710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.888710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.495822 (E_RNA) where: Base-Base interactions energy: -419.506 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.165 local terms energy: -153.825346 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.224 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: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -559.453187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.453187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.684805 (E_RNA) where: Base-Base interactions energy: -404.339 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.290 local terms energy: -156.504246 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -549.568382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.568382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.996610 (E_RNA) where: Base-Base interactions energy: -396.693 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.005 local terms energy: -153.299392 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.774 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: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -552.963036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.963036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.474503 (E_RNA) where: Base-Base interactions energy: -405.537 where: short stacking energy: -155.861 Base-Backbone interact. energy: -0.291 local terms energy: -147.646040 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -49.724 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: 296 Temperature: 1.250000 Total energy: -533.363918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.363918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.564679 (E_RNA) where: Base-Base interactions energy: -390.703 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.002 local terms energy: -142.859789 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -48.958 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: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -531.019466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.019466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.698139 (E_RNA) where: Base-Base interactions energy: -385.025 where: short stacking energy: -149.017 Base-Backbone interact. energy: -0.004 local terms energy: -147.783009 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -535.418174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.418174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.647311 (E_RNA) where: Base-Base interactions energy: -401.672 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.179 local terms energy: -133.854070 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -587.357371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.357371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.558660 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.589 local terms energy: -163.202600 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -50.122 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: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -573.709192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.709192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.059421 (E_RNA) where: Base-Base interactions energy: -423.449 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.022 local terms energy: -152.662323 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -570.577917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.577917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370001 (E_RNA) where: Base-Base interactions energy: -412.844 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.001 local terms energy: -158.524904 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -49.088 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: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -569.470612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.470612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.698444 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.002 local terms energy: -152.369133 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -49.571 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: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -574.737766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.737766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.389650 (E_RNA) where: Base-Base interactions energy: -410.382 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.792 local terms energy: -164.215817 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -51.008 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: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -561.634046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.634046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.194262 (E_RNA) where: Base-Base interactions energy: -411.075 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.126 local terms energy: -150.993342 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -49.902 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: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -547.849440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.849440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.051475 (E_RNA) where: Base-Base interactions energy: -395.712 where: short stacking energy: -150.006 Base-Backbone interact. energy: -0.331 local terms energy: -152.008142 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -548.200515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.200515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.647265 (E_RNA) where: Base-Base interactions energy: -417.384 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.019 local terms energy: -132.892298 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -535.944762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.944762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.665024 (E_RNA) where: Base-Base interactions energy: -399.822 where: short stacking energy: -150.173 Base-Backbone interact. energy: -0.036 local terms energy: -138.087215 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -518.544753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.544753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.108814 (E_RNA) where: Base-Base interactions energy: -396.191 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.016 local terms energy: -124.736810 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -10.494 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -593.534439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.534439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.929689 (E_RNA) where: Base-Base interactions energy: -428.135 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.002 local terms energy: -165.793280 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -49.637 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: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -578.571310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.571310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.773980 (E_RNA) where: Base-Base interactions energy: -416.470 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.044 local terms energy: -167.401845 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -580.003244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.003244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.362475 (E_RNA) where: Base-Base interactions energy: -423.390 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.002 local terms energy: -156.970714 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.304 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: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -564.993170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.993170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.642483 (E_RNA) where: Base-Base interactions energy: -410.791 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.002 local terms energy: -154.849923 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -50.687 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: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -562.898999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.898999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.128726 (E_RNA) where: Base-Base interactions energy: -411.657 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.007 local terms energy: -152.465099 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -558.736213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.736213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.337781 (E_RNA) where: Base-Base interactions energy: -412.300 where: short stacking energy: -160.465 Base-Backbone interact. energy: 1.293 local terms energy: -148.331661 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -50.903 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: 298 Temperature: 1.200000 Total energy: -553.189094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.189094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.358351 (E_RNA) where: Base-Base interactions energy: -417.394 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.001 local terms energy: -136.350120 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -538.565811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.565811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.077708 (E_RNA) where: Base-Base interactions energy: -397.800 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.013 local terms energy: -146.154975 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.891 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -525.558360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.558360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.845090 (E_RNA) where: Base-Base interactions energy: -390.879 where: short stacking energy: -152.366 Base-Backbone interact. energy: -0.001 local terms energy: -134.965141 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -44.504 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: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -527.691936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.691936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.829633 (E_RNA) where: Base-Base interactions energy: -386.805 where: short stacking energy: -150.550 Base-Backbone interact. energy: 2.327 local terms energy: -144.351805 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -49.425 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -593.175924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.175924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.202360 (E_RNA) where: Base-Base interactions energy: -433.228 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.003 local terms energy: -160.294700 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -581.549090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.549090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.715373 (E_RNA) where: Base-Base interactions energy: -433.392 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.001 local terms energy: -148.322375 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -568.038900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.038900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.334217 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.709 local terms energy: -156.159631 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.019 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: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -575.239224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.239224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.592442 (E_RNA) where: Base-Base interactions energy: -428.786 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.006 local terms energy: -147.801079 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -50.024 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: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -569.068374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.068374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.607868 (E_RNA) where: Base-Base interactions energy: -415.774 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.169 local terms energy: -153.665107 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -49.995 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: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -555.859022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.859022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.567848 (E_RNA) where: Base-Base interactions energy: -403.974 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.001 local terms energy: -152.592703 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.519 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: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -551.236138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.236138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.620289 (E_RNA) where: Base-Base interactions energy: -402.374 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.015 local terms energy: -149.231534 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -49.044 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: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -540.135715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.135715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.338996 (E_RNA) where: Base-Base interactions energy: -405.581 where: short stacking energy: -147.683 Base-Backbone interact. energy: -0.007 local terms energy: -135.401953 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -518.881302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.881302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.347772 (E_RNA) where: Base-Base interactions energy: -393.374 where: short stacking energy: -149.971 Base-Backbone interact. energy: -0.132 local terms energy: -125.841819 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -47.695 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: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -532.217932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.217932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.757921 (E_RNA) where: Base-Base interactions energy: -393.130 where: short stacking energy: -155.172 Base-Backbone interact. energy: -0.229 local terms energy: -139.571792 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -588.160932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.160932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.464650 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.041 local terms energy: -157.023540 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.812 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: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -588.653865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.653865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.854929 (E_RNA) where: Base-Base interactions energy: -428.935 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.006 local terms energy: -160.657544 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -579.972726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.972726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.279630 (E_RNA) where: Base-Base interactions energy: -423.074 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.002 local terms energy: -157.203194 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -50.930 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: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -565.166656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.166656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.755122 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.055 local terms energy: -142.589830 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -49.707 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: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -567.695311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.695311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.098385 (E_RNA) where: Base-Base interactions energy: -420.576 where: short stacking energy: -159.255 Base-Backbone interact. energy: 1.431 local terms energy: -148.953521 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -50.337 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: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -575.323112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.323112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.841053 (E_RNA) where: Base-Base interactions energy: -420.047 where: short stacking energy: -160.314 Base-Backbone interact. energy: -1.031 local terms energy: -154.762716 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.226 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: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -552.878463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.878463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.269404 (E_RNA) where: Base-Base interactions energy: -402.580 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.002 local terms energy: -150.687941 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -48.669 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: 300 Temperature: 1.250000 Total energy: -536.841445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.841445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.449494 (E_RNA) where: Base-Base interactions energy: -385.762 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.252 local terms energy: -151.435525 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -48.942 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: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -537.705957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.705957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.029280 (E_RNA) where: Base-Base interactions energy: -387.376 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.150 local terms energy: -150.584230 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -521.304438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.304438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.211422 (E_RNA) where: Base-Base interactions energy: -395.752 where: short stacking energy: -151.167 Base-Backbone interact. energy: 1.094 local terms energy: -127.553391 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -46.752 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: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -596.283185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.283185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.758536 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.001 local terms energy: -162.238866 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -579.064447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.064447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.438422 (E_RNA) where: Base-Base interactions energy: -420.505 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.002 local terms energy: -158.931277 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -48.098 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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -584.968349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.968349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.121471 (E_RNA) where: Base-Base interactions energy: -425.147 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.042 local terms energy: -159.932871 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -50.294 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: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -566.146544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.146544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.481365 (E_RNA) where: Base-Base interactions energy: -405.002 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.000 local terms energy: -161.479220 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -50.080 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: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -560.303887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.303887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.718848 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.003 local terms energy: -151.271070 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -44.580 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: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -550.581633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.581633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.013235 (E_RNA) where: Base-Base interactions energy: -409.838 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.016 local terms energy: -141.159725 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -48.469 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: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -568.536150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.536150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.991380 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.003 local terms energy: -157.298891 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -533.408458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.408458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.103152 (E_RNA) where: Base-Base interactions energy: -398.642 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.264 local terms energy: -135.481807 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -532.413307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.413307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.771415 (E_RNA) where: Base-Base interactions energy: -399.931 where: short stacking energy: -151.675 Base-Backbone interact. energy: -0.271 local terms energy: -133.188552 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -510.755400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.755400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.514790 (E_RNA) where: Base-Base interactions energy: -382.438 where: short stacking energy: -146.973 Base-Backbone interact. energy: -0.006 local terms energy: -129.070738 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -44.390 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: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -588.479513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.479513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.552891 (E_RNA) where: Base-Base interactions energy: -428.188 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.222 local terms energy: -160.555957 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -583.778390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.778390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.319171 (E_RNA) where: Base-Base interactions energy: -421.913 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.579 local terms energy: -161.827838 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -49.025 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: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -582.681155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.681155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.855496 (E_RNA) where: Base-Base interactions energy: -424.862 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.000 local terms energy: -157.993718 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -565.556036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.556036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.202818 (E_RNA) where: Base-Base interactions energy: -404.017 where: short stacking energy: -150.320 Base-Backbone interact. energy: -0.008 local terms energy: -162.178090 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.294 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: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -566.272822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.272822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.704796 (E_RNA) where: Base-Base interactions energy: -414.191 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.001 local terms energy: -152.512059 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -575.585550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.585550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.739143 (E_RNA) where: Base-Base interactions energy: -417.113 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.027 local terms energy: -159.661722 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -558.415852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.415852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.678656 (E_RNA) where: Base-Base interactions energy: -407.534 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.003 local terms energy: -151.142218 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -49.071 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: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -544.241688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.241688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.603636 (E_RNA) where: Base-Base interactions energy: -403.511 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.001 local terms energy: -141.380740 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -544.485159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.485159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.799113 (E_RNA) where: Base-Base interactions energy: -406.635 where: short stacking energy: -156.956 Base-Backbone interact. energy: 0.675 local terms energy: -138.839298 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -50.578 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: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -531.418993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.418993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.996788 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.008 local terms energy: -134.363340 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -47.405 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: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -591.243308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.243308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.705718 (E_RNA) where: Base-Base interactions energy: -427.913 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.417 local terms energy: -163.375721 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -50.400 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: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -592.129669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.129669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.482693 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.212 local terms energy: -164.109523 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -50.324 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: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -579.125379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.125379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.771187 (E_RNA) where: Base-Base interactions energy: -420.410 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.004 local terms energy: -159.357005 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -50.628 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: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -571.065331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.065331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.432338 (E_RNA) where: Base-Base interactions energy: -409.860 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.001 local terms energy: -164.543704 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.972 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -561.961677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.961677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.262848 (E_RNA) where: Base-Base interactions energy: -409.903 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.513 local terms energy: -151.846310 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -49.618 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: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -560.489181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.489181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.790234 (E_RNA) where: Base-Base interactions energy: -409.324 where: short stacking energy: -155.434 Base-Backbone interact. energy: -0.738 local terms energy: -150.728759 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -50.966 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: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -544.590658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.590658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.067143 (E_RNA) where: Base-Base interactions energy: -395.720 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.483 local terms energy: -150.314119 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -543.189607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.189607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.356154 (E_RNA) where: Base-Base interactions energy: -408.064 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.003 local terms energy: -135.289378 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -546.417830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.417830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.358361 (E_RNA) where: Base-Base interactions energy: -403.831 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.062 local terms energy: -143.465383 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -45.855 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: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -530.810301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.810301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.740956 (E_RNA) where: Base-Base interactions energy: -397.477 where: short stacking energy: -152.956 Base-Backbone interact. energy: -0.004 local terms energy: -134.259366 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -45.113 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: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -594.466778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.466778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.863919 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.004 local terms energy: -166.186729 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -588.342832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.342832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.500633 (E_RNA) where: Base-Base interactions energy: -431.799 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.010 local terms energy: -156.691878 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -50.717 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: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -584.487611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.487611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.643084 (E_RNA) where: Base-Base interactions energy: -430.811 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.001 local terms energy: -155.205466 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -569.775903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.775903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.049990 (E_RNA) where: Base-Base interactions energy: -428.860 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.007 local terms energy: -141.182574 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -52.446 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: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -577.299658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.299658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.499132 (E_RNA) where: Base-Base interactions energy: -422.724 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.243 local terms energy: -154.531887 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -49.820 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: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -563.940293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.940293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.050537 (E_RNA) where: Base-Base interactions energy: -408.975 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.000 local terms energy: -155.075551 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -51.368 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: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -562.738902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.738902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.997063 (E_RNA) where: Base-Base interactions energy: -404.868 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.005 local terms energy: -158.124128 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -48.542 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: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -541.120763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.120763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.054994 (E_RNA) where: Base-Base interactions energy: -391.781 where: short stacking energy: -149.329 Base-Backbone interact. energy: -0.006 local terms energy: -150.267690 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -536.321262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.321262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.939687 (E_RNA) where: Base-Base interactions energy: -388.883 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.030 local terms energy: -148.285994 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -529.382109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.382109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.718643 (E_RNA) where: Base-Base interactions energy: -385.364 where: short stacking energy: -145.814 Base-Backbone interact. energy: 0.749 local terms energy: -145.104233 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -50.101 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: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -600.439972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.439972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.587475 (E_RNA) where: Base-Base interactions energy: -427.856 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.001 local terms energy: -172.730537 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -590.150830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.150830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.335849 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.003 local terms energy: -163.259233 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -576.338520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.338520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.586872 (E_RNA) where: Base-Base interactions energy: -416.056 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.013 local terms energy: -160.518049 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -50.231 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: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -585.089635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.089635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.229784 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.164 local terms energy: -163.899216 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -52.197 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: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -559.199147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.199147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.008318 (E_RNA) where: Base-Base interactions energy: -409.084 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.003 local terms energy: -150.920977 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -46.104 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: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -558.639465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.639465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.016104 (E_RNA) where: Base-Base interactions energy: -403.292 where: short stacking energy: -154.163 Base-Backbone interact. energy: -0.003 local terms energy: -155.721609 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.204 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: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -557.554788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.554788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347085 (E_RNA) where: Base-Base interactions energy: -405.188 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.010 local terms energy: -153.149540 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.702 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: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -539.229013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.229013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.678272 (E_RNA) where: Base-Base interactions energy: -400.441 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.010 local terms energy: -139.227858 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -47.728 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: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -532.954889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.954889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.489555 (E_RNA) where: Base-Base interactions energy: -394.422 where: short stacking energy: -148.863 Base-Backbone interact. energy: -0.005 local terms energy: -139.063286 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -50.333 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: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -540.570052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.570052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.150206 (E_RNA) where: Base-Base interactions energy: -387.862 where: short stacking energy: -148.188 Base-Backbone interact. energy: 1.067 local terms energy: -154.355231 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -50.093 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: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -591.415143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.415143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.700554 (E_RNA) where: Base-Base interactions energy: -425.115 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.000 local terms energy: -166.585483 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -50.453 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: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -585.614037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.614037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.342259 (E_RNA) where: Base-Base interactions energy: -426.224 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.002 local terms energy: -161.088467 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -574.542736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.542736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.395459 (E_RNA) where: Base-Base interactions energy: -413.582 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.122 local terms energy: -161.691108 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -49.647 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: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -570.631545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.631545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.116873 (E_RNA) where: Base-Base interactions energy: -419.226 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.005 local terms energy: -151.886008 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -52.072 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: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -575.527548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.527548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.668186 (E_RNA) where: Base-Base interactions energy: -419.461 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.003 local terms energy: -156.204433 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -49.874 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: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -551.869301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.869301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.543636 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.004 local terms energy: -143.290433 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -49.340 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: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -550.046293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.046293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.270411 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.013 local terms energy: -138.055717 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -49.765 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: 306 Temperature: 1.250000 Total energy: -550.468484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.468484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.743697 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.002 local terms energy: -143.795748 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -47.848 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: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -521.497576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.497576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.160153 (E_RNA) where: Base-Base interactions energy: -383.945 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.297 local terms energy: -137.918652 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -50.487 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: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -513.450169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.450169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.186530 (E_RNA) where: Base-Base interactions energy: -377.767 where: short stacking energy: -143.622 Base-Backbone interact. energy: -0.005 local terms energy: -136.414620 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -48.649 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: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -595.539603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.539603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.740858 (E_RNA) where: Base-Base interactions energy: -426.182 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.002 local terms energy: -169.556877 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -50.994 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: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -581.457438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.457438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.606420 (E_RNA) where: Base-Base interactions energy: -413.514 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.239 local terms energy: -168.345136 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -578.589456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.589456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.832767 (E_RNA) where: Base-Base interactions energy: -420.352 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.013 local terms energy: -158.468098 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.472 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: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -566.915607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.915607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.067073 (E_RNA) where: Base-Base interactions energy: -422.817 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.002 local terms energy: -144.248097 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -573.405634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.405634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.458460 (E_RNA) where: Base-Base interactions energy: -418.044 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.001 local terms energy: -155.413080 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.053 (S_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: 307 Temperature: 1.150000 Total energy: -560.070391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.348711 (E_RNA) where: Base-Base interactions energy: -402.834 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.008 local terms energy: -157.507358 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -49.586 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: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -552.042050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.042050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.919839 (E_RNA) where: Base-Base interactions energy: -405.320 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.001 local terms energy: -147.599059 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -51.564 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: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -534.903267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.903267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.493634 (E_RNA) where: Base-Base interactions energy: -393.636 where: short stacking energy: -146.635 Base-Backbone interact. energy: -0.260 local terms energy: -141.899897 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -538.228221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.228221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.539712 (E_RNA) where: Base-Base interactions energy: -397.839 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.003 local terms energy: -141.242988 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -518.704704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.704704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.940302 (E_RNA) where: Base-Base interactions energy: -392.403 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.011 local terms energy: -127.526445 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -43.797 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: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -596.874719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.874719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.079107 (E_RNA) where: Base-Base interactions energy: -430.158 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.012 local terms energy: -166.909298 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -50.728 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: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -583.778582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.778582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.883093 (E_RNA) where: Base-Base interactions energy: -422.822 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.003 local terms energy: -161.058598 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -50.554 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: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -588.384862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.384862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.583937 (E_RNA) where: Base-Base interactions energy: -431.077 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.001 local terms energy: -157.505740 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -51.077 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: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -576.249097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.249097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.479842 (E_RNA) where: Base-Base interactions energy: -416.849 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.001 local terms energy: -159.629444 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -48.318 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: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -565.504123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.504123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.089366 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.156 local terms energy: -157.278468 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -562.705357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.705357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.217066 (E_RNA) where: Base-Base interactions energy: -412.079 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.008 local terms energy: -152.549344 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -527.013679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.013679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.923706 (E_RNA) where: Base-Base interactions energy: -387.163 where: short stacking energy: -149.616 Base-Backbone interact. energy: 0.257 local terms energy: -141.017349 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -48.615 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: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -550.224167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.224167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.588278 (E_RNA) where: Base-Base interactions energy: -409.484 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.242 local terms energy: -140.861938 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -49.036 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: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -530.545343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.545343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.809744 (E_RNA) where: Base-Base interactions energy: -402.569 where: short stacking energy: -153.172 Base-Backbone interact. energy: -0.005 local terms energy: -128.235262 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -51.432 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: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -527.479806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.479806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.592465 (E_RNA) where: Base-Base interactions energy: -392.373 where: short stacking energy: -144.980 Base-Backbone interact. energy: -0.123 local terms energy: -136.846830 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -589.193743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.193743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.673492 (E_RNA) where: Base-Base interactions energy: -426.912 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.331 local terms energy: -162.430479 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -47.093 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: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -595.918164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.918164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.284499 (E_RNA) where: Base-Base interactions energy: -428.631 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.001 local terms energy: -167.903936 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -581.403641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.403641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.584815 (E_RNA) where: Base-Base interactions energy: -418.342 where: short stacking energy: -157.950 Base-Backbone interact. energy: -0.002 local terms energy: -165.091708 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -52.368 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -566.042500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.042500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.493529 (E_RNA) where: Base-Base interactions energy: -410.640 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.031 local terms energy: -155.822875 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.878 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: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -571.959333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.959333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.023881 (E_RNA) where: Base-Base interactions energy: -420.802 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.041 local terms energy: -151.397666 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -543.846093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.846093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.080130 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -155.008 Base-Backbone interact. energy: 0.786 local terms energy: -137.433861 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -44.873 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: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -552.637553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.637553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.070520 (E_RNA) where: Base-Base interactions energy: -409.722 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.026 local terms energy: -143.554593 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -554.787056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.787056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.012306 (E_RNA) where: Base-Base interactions energy: -407.523 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.003 local terms energy: -147.486518 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -51.086 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: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -540.926710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.926710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.501880 (E_RNA) where: Base-Base interactions energy: -392.299 where: short stacking energy: -145.252 Base-Backbone interact. energy: -0.322 local terms energy: -148.880798 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -50.021 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: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -531.090034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.090034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.956817 (E_RNA) where: Base-Base interactions energy: -396.264 where: short stacking energy: -148.173 Base-Backbone interact. energy: 0.647 local terms energy: -136.667526 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -599.884080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.884080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.112710 (E_RNA) where: Base-Base interactions energy: -431.516 where: short stacking energy: -167.677 Base-Backbone interact. energy: -0.041 local terms energy: -168.555850 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -51.389 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: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -581.173995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.173995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.381282 (E_RNA) where: Base-Base interactions energy: -423.465 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.006 local terms energy: -157.910928 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -50.663 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: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -576.069361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.069361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.433891 (E_RNA) where: Base-Base interactions energy: -420.507 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.001 local terms energy: -156.262766 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -580.556352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.556352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.734478 (E_RNA) where: Base-Base interactions energy: -418.836 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.043 local terms energy: -161.855819 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.426 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: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -550.962427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.962427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.579252 (E_RNA) where: Base-Base interactions energy: -409.483 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.033 local terms energy: -142.063731 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -48.141 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: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -557.716877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.716877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.148647 (E_RNA) where: Base-Base interactions energy: -402.100 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.001 local terms energy: -156.048091 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -50.722 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: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -555.443778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.443778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.799224 (E_RNA) where: Base-Base interactions energy: -416.166 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.017 local terms energy: -139.757287 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -551.430484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.430484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.170440 (E_RNA) where: Base-Base interactions energy: -412.231 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.001 local terms energy: -139.938846 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -47.851 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: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -539.185562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.185562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.304172 (E_RNA) where: Base-Base interactions energy: -391.512 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.399 local terms energy: -147.393084 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.119 (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: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -513.071779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.071779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.723353 (E_RNA) where: Base-Base interactions energy: -383.653 where: short stacking energy: -149.957 Base-Backbone interact. energy: 0.416 local terms energy: -130.487011 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -47.782 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: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -595.240442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.240442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.577873 (E_RNA) where: Base-Base interactions energy: -434.600 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.041 local terms energy: -160.936509 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -49.232 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: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -585.859571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.859571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.046409 (E_RNA) where: Base-Base interactions energy: -428.003 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.043 local terms energy: -158.036815 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -588.733565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.733565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.933393 (E_RNA) where: Base-Base interactions energy: -431.295 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.001 local terms energy: -157.637261 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -50.540 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: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -568.540267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.540267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.723259 (E_RNA) where: Base-Base interactions energy: -409.310 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.001 local terms energy: -159.413180 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -51.406 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: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -562.919841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.919841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.325778 (E_RNA) where: Base-Base interactions energy: -405.390 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.134 local terms energy: -157.801992 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -556.485629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.485629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.842430 (E_RNA) where: Base-Base interactions energy: -413.929 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.005 local terms energy: -142.907914 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -47.750 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: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -542.750462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.750462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.255002 (E_RNA) where: Base-Base interactions energy: -401.754 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.001 local terms energy: -141.500130 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.449 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: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -549.874382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.874382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.624875 (E_RNA) where: Base-Base interactions energy: -402.642 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.002 local terms energy: -147.979978 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -51.242 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: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -539.020496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.020496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.287298 (E_RNA) where: Base-Base interactions energy: -407.286 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.017 local terms energy: -131.984177 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.267 (S_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: 311 Temperature: 1.350000 Total energy: -528.284757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.284757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.467348 (E_RNA) where: Base-Base interactions energy: -390.880 where: short stacking energy: -145.955 Base-Backbone interact. energy: -0.184 local terms energy: -137.403449 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -47.553 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: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -594.266244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.266244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.320429 (E_RNA) where: Base-Base interactions energy: -429.345 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.005 local terms energy: -165.043903 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -585.185599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.185599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.250243 (E_RNA) where: Base-Base interactions energy: -425.673 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.290 local terms energy: -159.287344 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.490 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: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -578.621539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.621539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.984942 (E_RNA) where: Base-Base interactions energy: -415.952 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.002 local terms energy: -163.030891 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -48.593 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: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -565.961842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.961842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.891018 (E_RNA) where: Base-Base interactions energy: -412.014 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.002 local terms energy: -154.875222 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -48.545 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: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -554.175827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.175827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.600084 (E_RNA) where: Base-Base interactions energy: -407.594 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.007 local terms energy: -146.999408 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -48.067 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: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -565.273266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.273266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.564419 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.001 local terms energy: -148.647529 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -50.369 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: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -547.560368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.560368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.568060 (E_RNA) where: Base-Base interactions energy: -403.502 where: short stacking energy: -158.252 Base-Backbone interact. energy: -0.010 local terms energy: -144.056210 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.008 (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: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -536.290330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.290330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.852566 (E_RNA) where: Base-Base interactions energy: -400.185 where: short stacking energy: -149.365 Base-Backbone interact. energy: -0.003 local terms energy: -136.888914 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -529.378311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.378311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.497000 (E_RNA) where: Base-Base interactions energy: -377.055 where: short stacking energy: -135.519 Base-Backbone interact. energy: -0.622 local terms energy: -152.819764 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -47.146 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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -538.563980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.563980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.870576 (E_RNA) where: Base-Base interactions energy: -390.859 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.001 local terms energy: -148.011174 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -48.122 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: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -591.791025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.791025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.004355 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.000 local terms energy: -164.727617 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.213 (S_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: 313 Temperature: 0.950000 Total energy: -585.021148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.021148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.348672 (E_RNA) where: Base-Base interactions energy: -417.911 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.001 local terms energy: -167.437283 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -50.764 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: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -575.060339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.060339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.289531 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.001 local terms energy: -146.580887 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -46.835 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: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -572.363584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.363584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.014714 (E_RNA) where: Base-Base interactions energy: -418.034 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.062 local terms energy: -154.918778 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -49.615 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: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -566.736671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.736671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.884197 (E_RNA) where: Base-Base interactions energy: -421.039 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.002 local terms energy: -145.843571 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -559.543179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.543179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.791353 (E_RNA) where: Base-Base interactions energy: -407.841 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.002 local terms energy: -151.947939 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -48.704 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: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -549.596199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.596199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.860571 (E_RNA) where: Base-Base interactions energy: -402.036 where: short stacking energy: -150.195 Base-Backbone interact. energy: -0.032 local terms energy: -147.792495 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -554.663477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.663477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.963447 (E_RNA) where: Base-Base interactions energy: -406.693 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.011 local terms energy: -148.259396 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -45.873 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: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -534.046399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.046399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.440679 (E_RNA) where: Base-Base interactions energy: -387.970 where: short stacking energy: -151.438 Base-Backbone interact. energy: 0.410 local terms energy: -147.329748 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -520.877618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.877618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.101785 (E_RNA) where: Base-Base interactions energy: -395.379 where: short stacking energy: -149.077 Base-Backbone interact. energy: -0.012 local terms energy: -125.710855 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -45.777 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: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -593.517218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.517218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.943749 (E_RNA) where: Base-Base interactions energy: -434.811 where: short stacking energy: -169.452 Base-Backbone interact. energy: 1.813 local terms energy: -160.944768 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.479 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: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -589.856520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.856520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.969351 (E_RNA) where: Base-Base interactions energy: -423.736 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.000 local terms energy: -166.232957 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -50.203 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: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -578.964491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.964491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.986135 (E_RNA) where: Base-Base interactions energy: -417.900 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.004 local terms energy: -161.106478 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -569.440073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.440073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.494190 (E_RNA) where: Base-Base interactions energy: -421.535 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.002 local terms energy: -147.957172 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -578.566461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.566461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.693091 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.001 local terms energy: -166.508400 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -554.600000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.600000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.886356 (E_RNA) where: Base-Base interactions energy: -415.621 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.008 local terms energy: -139.257196 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -46.167 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: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -554.947623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.947623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.540150 (E_RNA) where: Base-Base interactions energy: -399.815 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.019 local terms energy: -155.707009 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -48.494 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: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -560.377206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.377206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.579123 (E_RNA) where: Base-Base interactions energy: -404.107 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.001 local terms energy: -156.470688 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -539.817700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.817700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.280611 (E_RNA) where: Base-Base interactions energy: -389.335 where: short stacking energy: -143.768 Base-Backbone interact. energy: -0.007 local terms energy: -150.939344 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -47.663 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: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -525.061432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.061432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.738865 (E_RNA) where: Base-Base interactions energy: -380.882 where: short stacking energy: -145.745 Base-Backbone interact. energy: -0.014 local terms energy: -147.413829 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -601.258822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.258822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.436912 (E_RNA) where: Base-Base interactions energy: -427.437 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.041 local terms energy: -173.958841 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -599.542506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.542506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.620712 (E_RNA) where: Base-Base interactions energy: -432.227 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.000 local terms energy: -167.393783 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.078 (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: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -580.425033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.425033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.750051 (E_RNA) where: Base-Base interactions energy: -421.605 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.044 local terms energy: -160.185035 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -571.025224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.025224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.312189 (E_RNA) where: Base-Base interactions energy: -415.032 where: short stacking energy: -159.734 Base-Backbone interact. energy: -1.020 local terms energy: -155.469977 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -573.463824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.463824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.066743 (E_RNA) where: Base-Base interactions energy: -420.850 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.122 local terms energy: -153.094286 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -49.685 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: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -562.174976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.174976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.305698 (E_RNA) where: Base-Base interactions energy: -406.228 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.324 local terms energy: -155.754374 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -545.721660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.721660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.906173 (E_RNA) where: Base-Base interactions energy: -411.086 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.479 local terms energy: -134.341019 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -51.417 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: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -552.667537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.667537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.085713 (E_RNA) where: Base-Base interactions energy: -404.269 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.124 local terms energy: -148.692574 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -49.772 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: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -533.245531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.245531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.667441 (E_RNA) where: Base-Base interactions energy: -395.963 where: short stacking energy: -150.385 Base-Backbone interact. energy: -0.286 local terms energy: -137.418262 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -46.019 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -514.233517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.233517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.560875 (E_RNA) where: Base-Base interactions energy: -389.045 where: short stacking energy: -142.259 Base-Backbone interact. energy: 0.157 local terms energy: -126.726667 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -590.041849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.041849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.245073 (E_RNA) where: Base-Base interactions energy: -423.144 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.001 local terms energy: -167.099735 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -49.921 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: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -587.030916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.030916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147100 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.125 local terms energy: -170.579621 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -584.148721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.494977 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.004 local terms energy: -157.153938 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -49.369 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: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -572.578639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.908015 (E_RNA) where: Base-Base interactions energy: -413.606 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.126 local terms energy: -159.450085 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -573.249957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.249957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.505843 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.001 local terms energy: -157.431656 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -50.278 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: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -557.180868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.180868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.637649 (E_RNA) where: Base-Base interactions energy: -410.795 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.005 local terms energy: -146.837442 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -48.599 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: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -561.724911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.724911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.278136 (E_RNA) where: Base-Base interactions energy: -413.804 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.009 local terms energy: -148.464418 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -539.709449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.709449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.892191 (E_RNA) where: Base-Base interactions energy: -390.993 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.009 local terms energy: -148.889623 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -49.126 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -510.385392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.385392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.090709 (E_RNA) where: Base-Base interactions energy: -396.040 where: short stacking energy: -151.182 Base-Backbone interact. energy: -0.255 local terms energy: -114.955358 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -508.231064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.231064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.745469 (E_RNA) where: Base-Base interactions energy: -376.519 where: short stacking energy: -143.781 Base-Backbone interact. energy: -0.211 local terms energy: -132.015006 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -43.595 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: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -592.603476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.603476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.936352 (E_RNA) where: Base-Base interactions energy: -436.219 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.083 local terms energy: -156.634242 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -585.180319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.180319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.308955 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.011 local terms energy: -158.300963 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -51.856 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: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -580.362618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.362618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.828896 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.002 local terms energy: -151.183128 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -48.707 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -563.984783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.984783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.496787 (E_RNA) where: Base-Base interactions energy: -408.468 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.029 local terms energy: -156.314182 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -558.863561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.863561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.296830 (E_RNA) where: Base-Base interactions energy: -404.231 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.004 local terms energy: -155.061143 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.180 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: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -560.876327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.876327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.030793 (E_RNA) where: Base-Base interactions energy: -400.931 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.002 local terms energy: -160.097386 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -49.589 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: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -528.203066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.203066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.834678 (E_RNA) where: Base-Base interactions energy: -394.401 where: short stacking energy: -147.345 Base-Backbone interact. energy: -0.027 local terms energy: -134.405917 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -43.928 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: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -531.601542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.601542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.832995 (E_RNA) where: Base-Base interactions energy: -406.052 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.004 local terms energy: -127.063600 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -517.950756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.950756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.270151 (E_RNA) where: Base-Base interactions energy: -381.247 where: short stacking energy: -135.913 Base-Backbone interact. energy: -0.301 local terms energy: -136.839081 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -539.608708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.608708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.136169 (E_RNA) where: Base-Base interactions energy: -388.582 where: short stacking energy: -147.406 Base-Backbone interact. energy: -0.002 local terms energy: -151.551943 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -51.136 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: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -590.595154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.595154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.871762 (E_RNA) where: Base-Base interactions energy: -430.344 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.009 local terms energy: -160.518908 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -48.472 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: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -595.998094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.998094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.100165 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.006 local terms energy: -165.185711 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -575.972692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.972692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.248417 (E_RNA) where: Base-Base interactions energy: -414.881 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.003 local terms energy: -161.918558 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -580.014880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.014880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.141106 (E_RNA) where: Base-Base interactions energy: -422.420 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.005 local terms energy: -157.716476 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -48.506 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: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -567.511830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.511830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.012785 (E_RNA) where: Base-Base interactions energy: -410.012 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.015 local terms energy: -157.985446 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -567.362159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.362159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.658786 (E_RNA) where: Base-Base interactions energy: -412.248 where: short stacking energy: -158.473 Base-Backbone interact. energy: -0.000 local terms energy: -155.410449 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -46.660 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: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -546.016225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.016225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.339620 (E_RNA) where: Base-Base interactions energy: -398.476 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.001 local terms energy: -147.862999 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -47.538 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: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -534.860492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.860492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.328054 (E_RNA) where: Base-Base interactions energy: -396.114 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.001 local terms energy: -139.212125 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -44.517 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: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -528.649548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.649548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.224350 (E_RNA) where: Base-Base interactions energy: -389.417 where: short stacking energy: -147.750 Base-Backbone interact. energy: -0.009 local terms energy: -139.798724 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -46.578 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: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -504.605401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.605401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.321594 (E_RNA) where: Base-Base interactions energy: -379.039 where: short stacking energy: -145.368 Base-Backbone interact. energy: -0.021 local terms energy: -128.775589 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -583.273884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.273884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.649629 (E_RNA) where: Base-Base interactions energy: -427.306 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.017 local terms energy: -156.326399 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -49.595 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: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -586.912832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.912832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.919480 (E_RNA) where: Base-Base interactions energy: -423.981 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.002 local terms energy: -164.050728 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -577.406793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.406793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.025951 (E_RNA) where: Base-Base interactions energy: -429.124 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.043 local terms energy: -148.859132 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -575.522815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.522815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.913274 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.003 local terms energy: -155.933075 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -48.819 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: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -560.175454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.175454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.358335 (E_RNA) where: Base-Base interactions energy: -406.566 where: short stacking energy: -151.002 Base-Backbone interact. energy: -0.001 local terms energy: -153.791392 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -50.576 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: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -566.725815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.725815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.412748 (E_RNA) where: Base-Base interactions energy: -409.104 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.001 local terms energy: -158.308089 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.667 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: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -566.798147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.798147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.252453 (E_RNA) where: Base-Base interactions energy: -413.196 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.295 local terms energy: -153.761457 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -50.786 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: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -536.365589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.365589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.053911 (E_RNA) where: Base-Base interactions energy: -400.221 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.002 local terms energy: -136.831496 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -47.749 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: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -540.854295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.854295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.294107 (E_RNA) where: Base-Base interactions energy: -402.208 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.002 local terms energy: -139.083906 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -49.175 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -505.423655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.423655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.885593 (E_RNA) where: Base-Base interactions energy: -378.937 where: short stacking energy: -136.874 Base-Backbone interact. energy: -0.009 local terms energy: -126.939840 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -46.205 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: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -596.923644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.923644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.122724 (E_RNA) where: Base-Base interactions energy: -431.806 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.195 local terms energy: -165.121343 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -51.584 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: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -581.933891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.933891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.356266 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.015 local terms energy: -160.895972 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -588.924929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.924929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.473299 (E_RNA) where: Base-Base interactions energy: -423.865 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.125 local terms energy: -165.483168 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -52.337 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: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -575.251882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.251882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.524148 (E_RNA) where: Base-Base interactions energy: -417.638 where: short stacking energy: -159.065 Base-Backbone interact. energy: -0.001 local terms energy: -157.885222 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -51.310 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: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -563.581248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.581248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.256186 (E_RNA) where: Base-Base interactions energy: -417.083 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.028 local terms energy: -147.144357 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -50.404 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: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -554.700608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.700608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.174971 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -149.970 Base-Backbone interact. energy: -0.003 local terms energy: -152.017875 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.544 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: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -548.978804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.978804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.026996 (E_RNA) where: Base-Base interactions energy: -405.570 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.002 local terms energy: -144.455240 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.384 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: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -557.924667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.924667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.484807 (E_RNA) where: Base-Base interactions energy: -407.186 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.008 local terms energy: -151.976217 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -534.758368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.758368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.044012 (E_RNA) where: Base-Base interactions energy: -401.409 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.076 local terms energy: -133.558935 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -50.427 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: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -519.400090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.400090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.479997 (E_RNA) where: Base-Base interactions energy: -381.887 where: short stacking energy: -147.185 Base-Backbone interact. energy: 0.954 local terms energy: -140.158676 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -588.838000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.838000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.474689 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.003 local terms energy: -168.337287 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -52.824 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: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -579.632289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.632289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.174995 (E_RNA) where: Base-Base interactions energy: -426.841 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.610 local terms energy: -152.724017 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -24.326 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: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -585.806526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.806526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.167511 (E_RNA) where: Base-Base interactions energy: -419.872 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.002 local terms energy: -166.294077 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -51.278 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: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -575.834842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.834842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.287972 (E_RNA) where: Base-Base interactions energy: -422.431 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.001 local terms energy: -153.855759 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -47.994 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: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -563.170561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.170561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.899458 (E_RNA) where: Base-Base interactions energy: -404.094 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.007 local terms energy: -159.798401 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.154 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: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -551.748320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.748320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.280578 (E_RNA) where: Base-Base interactions energy: -407.587 where: short stacking energy: -153.013 Base-Backbone interact. energy: -0.001 local terms energy: -144.692633 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.810 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: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -548.312803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.312803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.619949 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.001 local terms energy: -139.860932 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -51.055 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: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -552.495435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.495435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.004650 (E_RNA) where: Base-Base interactions energy: -407.272 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.001 local terms energy: -145.732024 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -46.749 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: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -534.544056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.544056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.175416 (E_RNA) where: Base-Base interactions energy: -406.596 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.001 local terms energy: -129.234840 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -520.827847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.827847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.133116 (E_RNA) where: Base-Base interactions energy: -389.975 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.007 local terms energy: -133.360640 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -589.681510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.681510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.031217 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.000 local terms energy: -158.318002 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -51.931 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: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -589.023360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.023360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.301374 (E_RNA) where: Base-Base interactions energy: -424.736 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.277 local terms energy: -165.287694 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -51.489 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: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -586.103884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.103884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.497656 (E_RNA) where: Base-Base interactions energy: -424.300 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.000 local terms energy: -162.197611 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -585.972960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.972960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.176475 (E_RNA) where: Base-Base interactions energy: -418.202 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.002 local terms energy: -167.972359 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -49.722 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: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -558.452266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.452266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.777235 (E_RNA) where: Base-Base interactions energy: -412.234 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.005 local terms energy: -146.537707 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -48.081 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: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -549.456516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.456516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.629547 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -152.881 Base-Backbone interact. energy: -0.005 local terms energy: -148.513441 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -48.853 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: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -552.949213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.949213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.179746 (E_RNA) where: Base-Base interactions energy: -399.231 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.003 local terms energy: -153.946639 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.107 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -538.009802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.009802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.440504 (E_RNA) where: Base-Base interactions energy: -402.320 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.006 local terms energy: -136.114542 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -50.648 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: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -541.404383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.404383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.278026 (E_RNA) where: Base-Base interactions energy: -405.268 where: short stacking energy: -156.824 Base-Backbone interact. energy: -0.003 local terms energy: -141.278483 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -525.301336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.301336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.755473 (E_RNA) where: Base-Base interactions energy: -392.801 where: short stacking energy: -153.268 Base-Backbone interact. energy: -0.002 local terms energy: -132.952204 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -46.087 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: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -590.046034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.046034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.486265 (E_RNA) where: Base-Base interactions energy: -425.871 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.001 local terms energy: -164.614668 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -50.764 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: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -581.144055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.144055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.345276 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.001 local terms energy: -161.106509 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -575.257781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.257781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.615089 (E_RNA) where: Base-Base interactions energy: -410.837 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.008 local terms energy: -164.770207 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -573.502820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.502820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.598461 (E_RNA) where: Base-Base interactions energy: -412.077 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.000 local terms energy: -161.521153 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -567.290875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.290875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.644983 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.003 local terms energy: -149.929693 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -50.232 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: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -557.780527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.780527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.326463 (E_RNA) where: Base-Base interactions energy: -414.046 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.002 local terms energy: -144.279151 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -48.523 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: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -533.416833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.416833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.999608 (E_RNA) where: Base-Base interactions energy: -386.825 where: short stacking energy: -149.532 Base-Backbone interact. energy: -0.007 local terms energy: -147.167873 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -47.625 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: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -544.645471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.645471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.111787 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.002 local terms energy: -140.215247 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -48.531 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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -529.290081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.290081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.645068 (E_RNA) where: Base-Base interactions energy: -389.720 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.239 local terms energy: -139.686042 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -49.975 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: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -512.807002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.807002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.954810 (E_RNA) where: Base-Base interactions energy: -378.992 where: short stacking energy: -136.342 Base-Backbone interact. energy: -0.001 local terms energy: -136.905019 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -587.301084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.301084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.519170 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.280 local terms energy: -159.606545 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -590.389775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.389775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.604423 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.003 local terms energy: -163.970455 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -52.028 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: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -587.050328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.050328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.619408 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.013 local terms energy: -163.907781 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -48.985 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: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -567.529544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.529544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.838218 (E_RNA) where: Base-Base interactions energy: -408.111 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.014 local terms energy: -159.712610 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.993 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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -566.299837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.299837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.390365 (E_RNA) where: Base-Base interactions energy: -413.585 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.003 local terms energy: -152.802918 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -549.507553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.507553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.949891 (E_RNA) where: Base-Base interactions energy: -393.972 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.217 local terms energy: -155.760902 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -46.775 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: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -535.702095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.702095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.254581 (E_RNA) where: Base-Base interactions energy: -396.674 where: short stacking energy: -147.829 Base-Backbone interact. energy: -0.001 local terms energy: -139.653689 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -557.472733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.472733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.805186 (E_RNA) where: Base-Base interactions energy: -405.622 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.003 local terms energy: -152.180525 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -49.669 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: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -531.278673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.278673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.622215 (E_RNA) where: Base-Base interactions energy: -385.358 where: short stacking energy: -146.909 Base-Backbone interact. energy: -0.001 local terms energy: -147.263696 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -530.755306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.755306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.354884 (E_RNA) where: Base-Base interactions energy: -396.044 where: short stacking energy: -148.842 Base-Backbone interact. energy: -0.015 local terms energy: -135.296060 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -45.988 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: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -588.922314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.922314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.258526 (E_RNA) where: Base-Base interactions energy: -429.764 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.003 local terms energy: -160.145969 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -586.054170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.054170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.322107 (E_RNA) where: Base-Base interactions energy: -425.143 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.001 local terms energy: -161.178006 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -50.477 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: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -581.115865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.115865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.154183 (E_RNA) where: Base-Base interactions energy: -424.356 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.074 local terms energy: -156.724649 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -51.145 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: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -575.827154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.827154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.239498 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.001 local terms energy: -165.879077 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -47.849 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: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -560.716727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.716727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.227957 (E_RNA) where: Base-Base interactions energy: -412.346 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.005 local terms energy: -148.876481 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -50.880 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: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -545.615754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.615754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.023701 (E_RNA) where: Base-Base interactions energy: -409.332 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.023 local terms energy: -136.668798 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -47.245 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: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -530.561677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.561677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.166428 (E_RNA) where: Base-Base interactions energy: -403.759 where: short stacking energy: -155.575 Base-Backbone interact. energy: -0.005 local terms energy: -127.403236 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -46.481 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: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -545.002445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.002445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.318761 (E_RNA) where: Base-Base interactions energy: -397.514 where: short stacking energy: -149.058 Base-Backbone interact. energy: -0.000 local terms energy: -149.138125 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -537.039161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.039161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.736794 (E_RNA) where: Base-Base interactions energy: -393.945 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.213 local terms energy: -143.578789 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -48.393 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: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -531.745949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.745949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.032264 (E_RNA) where: Base-Base interactions energy: -397.010 where: short stacking energy: -151.663 Base-Backbone interact. energy: -0.002 local terms energy: -135.020093 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -47.171 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: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -594.902664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.902664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.029007 (E_RNA) where: Base-Base interactions energy: -427.858 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.041 local terms energy: -167.130095 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -52.640 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: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -579.945070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.945070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.346946 (E_RNA) where: Base-Base interactions energy: -421.618 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.009 local terms energy: -159.376961 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -568.552517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.552517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.965486 (E_RNA) where: Base-Base interactions energy: -414.817 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.006 local terms energy: -154.143185 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -570.452946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.452946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.984193 (E_RNA) where: Base-Base interactions energy: -419.907 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.156 local terms energy: -150.921635 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -48.483 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: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -559.270483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.270483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.716365 (E_RNA) where: Base-Base interactions energy: -405.832 where: short stacking energy: -154.676 Base-Backbone interact. energy: -0.004 local terms energy: -153.880466 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -555.870896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.870896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.382969 (E_RNA) where: Base-Base interactions energy: -410.407 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.424 local terms energy: -147.292438 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -547.189172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.189172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.415387 (E_RNA) where: Base-Base interactions energy: -398.484 where: short stacking energy: -149.015 Base-Backbone interact. energy: 0.129 local terms energy: -149.060500 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.768 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: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -522.521262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.521262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.697543 (E_RNA) where: Base-Base interactions energy: -389.626 where: short stacking energy: -149.524 Base-Backbone interact. energy: -0.005 local terms energy: -133.067016 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.176 (S_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: 326 Temperature: 1.300000 Total energy: -532.389358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.389358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.745166 (E_RNA) where: Base-Base interactions energy: -390.306 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.242 local terms energy: -143.197602 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -47.982 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: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -532.878709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.878709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.211820 (E_RNA) where: Base-Base interactions energy: -396.169 where: short stacking energy: -142.325 Base-Backbone interact. energy: -0.248 local terms energy: -136.794968 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -48.906 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: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -590.815843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.815843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.180021 (E_RNA) where: Base-Base interactions energy: -426.230 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.001 local terms energy: -164.948858 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -51.182 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: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -589.933748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.933748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.126268 (E_RNA) where: Base-Base interactions energy: -426.373 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.000 local terms energy: -163.752480 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.623 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: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -584.940069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.940069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.009835 (E_RNA) where: Base-Base interactions energy: -424.092 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.001 local terms energy: -160.917298 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.070 (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: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -579.587599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.587599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.190314 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.211 local terms energy: -159.153507 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -52.217 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: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -559.722512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.722512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.799181 (E_RNA) where: Base-Base interactions energy: -416.480 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.008 local terms energy: -143.310541 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.077 (S_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: 327 Temperature: 1.150000 Total energy: -559.430591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.430591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.666599 (E_RNA) where: Base-Base interactions energy: -410.368 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.211 local terms energy: -149.087751 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -50.568 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: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -559.759799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.759799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.926185 (E_RNA) where: Base-Base interactions energy: -411.518 where: short stacking energy: -158.648 Base-Backbone interact. energy: 0.823 local terms energy: -149.230411 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -550.643825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.643825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.050755 (E_RNA) where: Base-Base interactions energy: -411.296 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.004 local terms energy: -139.750975 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -48.195 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: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -521.271888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.271888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.531929 (E_RNA) where: Base-Base interactions energy: -381.604 where: short stacking energy: -143.953 Base-Backbone interact. energy: -0.163 local terms energy: -139.764782 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -44.375 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -527.312055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.312055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.624080 (E_RNA) where: Base-Base interactions energy: -387.952 where: short stacking energy: -143.316 Base-Backbone interact. energy: -0.003 local terms energy: -139.669277 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -46.565 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: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -594.688305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.688305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.129863 (E_RNA) where: Base-Base interactions energy: -425.997 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.124 local terms energy: -169.009052 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.034 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: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -580.309855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.309855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.541595 (E_RNA) where: Base-Base interactions energy: -416.726 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.002 local terms energy: -163.814445 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -49.718 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: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -580.742482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.742482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.908522 (E_RNA) where: Base-Base interactions energy: -418.853 where: short stacking energy: -159.121 Base-Backbone interact. energy: -0.001 local terms energy: -162.934625 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -571.915752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.915752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.568530 (E_RNA) where: Base-Base interactions energy: -415.130 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.001 local terms energy: -157.438373 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -560.976582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.976582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.539126 (E_RNA) where: Base-Base interactions energy: -402.870 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.138 local terms energy: -158.530996 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -49.155 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: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -555.943147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.943147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.321075 (E_RNA) where: Base-Base interactions energy: -416.256 where: short stacking energy: -158.675 Base-Backbone interact. energy: -0.046 local terms energy: -140.238736 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -553.640636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.640636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.609023 (E_RNA) where: Base-Base interactions energy: -401.864 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.131 local terms energy: -152.614164 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -50.407 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: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -542.215435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.215435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.186854 (E_RNA) where: Base-Base interactions energy: -385.508 where: short stacking energy: -153.121 Base-Backbone interact. energy: 0.342 local terms energy: -158.021271 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -48.500 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: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -544.693034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.693034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.026388 (E_RNA) where: Base-Base interactions energy: -395.735 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.010 local terms energy: -149.280870 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -49.391 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: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -512.198563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.198563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.012173 (E_RNA) where: Base-Base interactions energy: -384.554 where: short stacking energy: -145.679 Base-Backbone interact. energy: -0.199 local terms energy: -128.259328 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -47.479 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: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -603.190243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.190243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.478818 (E_RNA) where: Base-Base interactions energy: -433.847 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.001 local terms energy: -169.630719 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.848 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: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -585.458839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.458839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.958345 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.000 local terms energy: -162.850071 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -49.437 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: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -569.105621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.105621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.313771 (E_RNA) where: Base-Base interactions energy: -424.717 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.003 local terms energy: -144.594518 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -576.798787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.798787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.995362 (E_RNA) where: Base-Base interactions energy: -417.196 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.001 local terms energy: -159.798356 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -48.832 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: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -568.882143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.882143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.108609 (E_RNA) where: Base-Base interactions energy: -420.308 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.002 local terms energy: -148.798001 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -52.050 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: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -556.489346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.489346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.001489 (E_RNA) where: Base-Base interactions energy: -408.917 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.013 local terms energy: -148.245468 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -554.936940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.936940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.346832 (E_RNA) where: Base-Base interactions energy: -412.478 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.123 local terms energy: -142.746360 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -46.804 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: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -549.301261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.301261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.953215 (E_RNA) where: Base-Base interactions energy: -397.045 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.017 local terms energy: -152.891368 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -49.215 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: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -534.513849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.513849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.840186 (E_RNA) where: Base-Base interactions energy: -402.564 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.007 local terms energy: -132.269837 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -48.179 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: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -493.818596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.818596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.498009 (E_RNA) where: Base-Base interactions energy: -369.199 where: short stacking energy: -133.059 Base-Backbone interact. energy: -0.031 local terms energy: -126.250604 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -591.004133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.004133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.215984 (E_RNA) where: Base-Base interactions energy: -426.552 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.156 local terms energy: -164.507533 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -49.843 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: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -589.855108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.855108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.478885 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.002 local terms energy: -166.122387 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -50.329 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: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -582.544013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.544013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.765085 (E_RNA) where: Base-Base interactions energy: -423.737 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.001 local terms energy: -159.027463 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -569.855605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.855605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.035801 (E_RNA) where: Base-Base interactions energy: -417.504 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.002 local terms energy: -153.618576 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -558.733852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.185457 (E_RNA) where: Base-Base interactions energy: -401.817 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.212 local terms energy: -157.156195 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -48.747 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: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -555.353542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.353542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.030092 (E_RNA) where: Base-Base interactions energy: -416.735 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.077 local terms energy: -139.217765 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -50.348 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: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -547.321829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.321829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.171142 (E_RNA) where: Base-Base interactions energy: -398.774 where: short stacking energy: -150.305 Base-Backbone interact. energy: -0.003 local terms energy: -149.394113 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -48.884 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: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -538.010572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.010572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.289107 (E_RNA) where: Base-Base interactions energy: -394.020 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.239 local terms energy: -145.937693 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -538.445585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.445585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.501087 (E_RNA) where: Base-Base interactions energy: -397.706 where: short stacking energy: -141.966 Base-Backbone interact. energy: 0.774 local terms energy: -141.568553 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -491.480399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.480399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.229693 (E_RNA) where: Base-Base interactions energy: -366.360 where: short stacking energy: -136.739 Base-Backbone interact. energy: 0.391 local terms energy: -128.911066 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -589.781227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.781227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.175603 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.000 local terms energy: -167.592549 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -591.114326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.114326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.494718 (E_RNA) where: Base-Base interactions energy: -429.426 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.001 local terms energy: -162.068357 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -580.716976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.716976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.808974 (E_RNA) where: Base-Base interactions energy: -422.469 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.007 local terms energy: -158.333199 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -578.120883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.120883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.311337 (E_RNA) where: Base-Base interactions energy: -415.255 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.052 local terms energy: -163.004174 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -562.477718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.477718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.091901 (E_RNA) where: Base-Base interactions energy: -408.012 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.003 local terms energy: -155.343797 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -546.863416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.863416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.140039 (E_RNA) where: Base-Base interactions energy: -401.236 where: short stacking energy: -145.033 Base-Backbone interact. energy: -0.007 local terms energy: -145.897053 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -46.029 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: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -540.101530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.101530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.839286 (E_RNA) where: Base-Base interactions energy: -402.668 where: short stacking energy: -152.436 Base-Backbone interact. energy: -0.004 local terms energy: -138.998638 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -553.291124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.291124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.701852 (E_RNA) where: Base-Base interactions energy: -407.993 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.003 local terms energy: -145.705940 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -51.043 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: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -525.384550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.384550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.162488 (E_RNA) where: Base-Base interactions energy: -387.632 where: short stacking energy: -149.755 Base-Backbone interact. energy: -0.006 local terms energy: -138.745684 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -487.447429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.447429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.540052 (E_RNA) where: Base-Base interactions energy: -363.776 where: short stacking energy: -133.390 Base-Backbone interact. energy: 0.361 local terms energy: -125.125323 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -42.990 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: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -593.936062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.936062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.123741 (E_RNA) where: Base-Base interactions energy: -428.557 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.001 local terms energy: -165.565766 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -48.834 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: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -586.851150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.851150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.035240 (E_RNA) where: Base-Base interactions energy: -426.365 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.001 local terms energy: -161.595291 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -572.675955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.675955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.725845 (E_RNA) where: Base-Base interactions energy: -416.736 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.004 local terms energy: -155.985100 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -567.249486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.249486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.530614 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.001 local terms energy: -144.119880 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -48.309 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: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -563.189623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.189623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.393722 (E_RNA) where: Base-Base interactions energy: -410.977 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.005 local terms energy: -152.508717 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -551.136600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.136600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.536756 (E_RNA) where: Base-Base interactions energy: -400.409 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.291 local terms energy: -150.837217 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -49.555 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: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -555.111845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.111845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.632426 (E_RNA) where: Base-Base interactions energy: -408.451 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.124 local terms energy: -147.058034 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -49.186 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: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -535.977171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.977171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.195307 (E_RNA) where: Base-Base interactions energy: -406.953 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.003 local terms energy: -129.463692 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -531.445278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.445278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.978904 (E_RNA) where: Base-Base interactions energy: -401.669 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.075 local terms energy: -130.235604 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -48.352 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: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -489.872455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.872455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.362421 (E_RNA) where: Base-Base interactions energy: -363.016 where: short stacking energy: -135.612 Base-Backbone interact. energy: -0.009 local terms energy: -128.337756 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -40.930 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: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -592.686694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.686694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.019430 (E_RNA) where: Base-Base interactions energy: -434.764 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.001 local terms energy: -158.254210 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -571.781903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.781903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.303049 (E_RNA) where: Base-Base interactions energy: -420.613 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.012 local terms energy: -151.677767 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -48.653 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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -577.528482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.528482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.631002 (E_RNA) where: Base-Base interactions energy: -424.773 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.001 local terms energy: -153.232002 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -568.291272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.291272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.440744 (E_RNA) where: Base-Base interactions energy: -410.980 where: short stacking energy: -157.890 Base-Backbone interact. energy: -0.002 local terms energy: -157.458965 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -48.796 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: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -566.035568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.035568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.718919 (E_RNA) where: Base-Base interactions energy: -420.416 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.160 local terms energy: -146.142587 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -47.574 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: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -562.019535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.019535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.724888 (E_RNA) where: Base-Base interactions energy: -401.835 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.001 local terms energy: -161.582407 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -553.819756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.819756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.211548 (E_RNA) where: Base-Base interactions energy: -410.727 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.048 local terms energy: -143.437189 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -48.291 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: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -538.434500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.434500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.926289 (E_RNA) where: Base-Base interactions energy: -395.128 where: short stacking energy: -147.839 Base-Backbone interact. energy: -0.002 local terms energy: -143.950442 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -531.836481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.836481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.895540 (E_RNA) where: Base-Base interactions energy: -396.569 where: short stacking energy: -147.787 Base-Backbone interact. energy: -0.051 local terms energy: -136.413552 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -524.008796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.008796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.838840 (E_RNA) where: Base-Base interactions energy: -393.194 where: short stacking energy: -146.958 Base-Backbone interact. energy: -0.008 local terms energy: -131.636849 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -48.818 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: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -597.956057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.956057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.244530 (E_RNA) where: Base-Base interactions energy: -431.939 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.002 local terms energy: -166.302914 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -50.129 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: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -574.506900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.506900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.811748 (E_RNA) where: Base-Base interactions energy: -415.889 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.003 local terms energy: -158.920740 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -586.438786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.438786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.615567 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.370 local terms energy: -164.830758 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.177 (S_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: 334 Temperature: 1.050000 Total energy: -577.490556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.490556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.300638 (E_RNA) where: Base-Base interactions energy: -413.596 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.280 local terms energy: -164.425294 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -50.361 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: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -568.565409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.565409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.965718 (E_RNA) where: Base-Base interactions energy: -416.732 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.001 local terms energy: -152.232587 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -52.143 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: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -567.678531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.678531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.953442 (E_RNA) where: Base-Base interactions energy: -414.834 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.241 local terms energy: -153.369193 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -536.010589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.010589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.503234 (E_RNA) where: Base-Base interactions energy: -394.462 where: short stacking energy: -150.433 Base-Backbone interact. energy: -0.578 local terms energy: -141.557573 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -539.427548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.427548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.962564 (E_RNA) where: Base-Base interactions energy: -402.888 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.008 local terms energy: -137.066790 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -548.733945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.733945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.386936 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.270 local terms energy: -147.660300 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -48.757 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: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -519.959932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.959932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.422580 (E_RNA) where: Base-Base interactions energy: -385.714 where: short stacking energy: -137.638 Base-Backbone interact. energy: -0.158 local terms energy: -134.550961 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -47.071 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: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -592.168164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.168164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.350730 (E_RNA) where: Base-Base interactions energy: -429.583 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.001 local terms energy: -162.766901 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.272 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: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -583.981055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.981055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.082936 (E_RNA) where: Base-Base interactions energy: -420.549 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.002 local terms energy: -163.531512 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -565.390252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.390252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.906998 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.009 local terms energy: -147.223003 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -49.686 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: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -572.891418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.891418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.169741 (E_RNA) where: Base-Base interactions energy: -424.882 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.002 local terms energy: -148.286596 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -48.970 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: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -562.754151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.754151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.090056 (E_RNA) where: Base-Base interactions energy: -410.102 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.240 local terms energy: -152.748231 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -553.027092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.027092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.651762 (E_RNA) where: Base-Base interactions energy: -406.697 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.001 local terms energy: -150.627366 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.674 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -530.624072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.624072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.892297 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -149.405 Base-Backbone interact. energy: -0.007 local terms energy: -132.532569 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -48.639 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: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -542.352157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.352157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.849565 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.014 local terms energy: -133.484718 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -532.074419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.074419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.298013 (E_RNA) where: Base-Base interactions energy: -392.361 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.005 local terms energy: -139.931769 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -48.473 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: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -526.201017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.201017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.651894 (E_RNA) where: Base-Base interactions energy: -386.493 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.005 local terms energy: -140.154033 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -48.283 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: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -583.656333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.656333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.199634 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.312 local terms energy: -155.303859 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -587.716570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.716570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.331796 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.123 local terms energy: -161.447348 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -50.558 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: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -562.586491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.586491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.559366 (E_RNA) where: Base-Base interactions energy: -419.087 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.043 local terms energy: -144.429257 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -583.712697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.712697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.857571 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.006 local terms energy: -152.831729 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -47.874 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: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -578.793009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.793009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.820111 (E_RNA) where: Base-Base interactions energy: -417.362 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.003 local terms energy: -161.455336 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -51.248 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: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -549.698131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.698131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.375245 (E_RNA) where: Base-Base interactions energy: -398.261 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.002 local terms energy: -152.991912 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -542.382737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.382737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.550615 (E_RNA) where: Base-Base interactions energy: -401.737 where: short stacking energy: -157.521 Base-Backbone interact. energy: -0.001 local terms energy: -140.811991 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -46.845 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: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -546.276763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.276763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.702557 (E_RNA) where: Base-Base interactions energy: -397.144 where: short stacking energy: -152.199 Base-Backbone interact. energy: 1.694 local terms energy: -151.252109 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -50.763 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: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -521.236454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.236454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.708239 (E_RNA) where: Base-Base interactions energy: -390.015 where: short stacking energy: -142.702 Base-Backbone interact. energy: -0.007 local terms energy: -131.686606 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -45.484 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: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -533.386322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.386322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.489466 (E_RNA) where: Base-Base interactions energy: -392.860 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.238 local terms energy: -141.391619 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -50.960 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: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -589.308594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.308594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.500147 (E_RNA) where: Base-Base interactions energy: -420.833 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.001 local terms energy: -171.491706 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.825 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -582.137304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.137304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.356062 (E_RNA) where: Base-Base interactions energy: -421.946 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.002 local terms energy: -160.407848 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -567.978366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.978366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.590348 (E_RNA) where: Base-Base interactions energy: -412.797 where: short stacking energy: -154.111 Base-Backbone interact. energy: -0.001 local terms energy: -155.792869 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -45.728 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: 337 Temperature: 1.050000 Total energy: -589.921791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.921791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.014184 (E_RNA) where: Base-Base interactions energy: -426.895 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.001 local terms energy: -163.118224 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.092 (S_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: 337 Temperature: 1.100000 Total energy: -565.354627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.354627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.590805 (E_RNA) where: Base-Base interactions energy: -404.514 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.005 local terms energy: -161.071067 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -48.322 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: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -557.859928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.859928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.114616 (E_RNA) where: Base-Base interactions energy: -407.858 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.001 local terms energy: -150.255886 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -47.834 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: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -554.029734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.029734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.253375 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.001 local terms energy: -145.992949 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -545.202717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.202717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.133950 (E_RNA) where: Base-Base interactions energy: -401.664 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.014 local terms energy: -144.455525 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -48.277 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: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -535.004682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.004682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.223695 (E_RNA) where: Base-Base interactions energy: -393.169 where: short stacking energy: -147.135 Base-Backbone interact. energy: -0.002 local terms energy: -142.052915 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. 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: -530.566597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.566597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.956093 (E_RNA) where: Base-Base interactions energy: -391.156 where: short stacking energy: -152.958 Base-Backbone interact. energy: 0.725 local terms energy: -141.524924 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -50.263 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: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -588.529780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.529780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.886031 (E_RNA) where: Base-Base interactions energy: -425.888 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.173 local terms energy: -162.825285 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -52.337 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: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -579.382789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.382789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.528584 (E_RNA) where: Base-Base interactions energy: -433.319 where: short stacking energy: -168.991 Base-Backbone interact. energy: -0.000 local terms energy: -149.207892 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.999 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -579.030842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.459603 (E_RNA) where: Base-Base interactions energy: -414.129 where: short stacking energy: -154.739 Base-Backbone interact. energy: -0.002 local terms energy: -165.328602 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -554.236731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.236731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.773414 (E_RNA) where: Base-Base interactions energy: -407.667 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.003 local terms energy: -147.102878 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -47.035 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: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -570.774339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.774339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.269986 (E_RNA) where: Base-Base interactions energy: -410.002 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.000 local terms energy: -161.267942 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -50.763 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: 338 Temperature: 1.150000 Total energy: -548.599227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.599227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.956605 (E_RNA) where: Base-Base interactions energy: -398.939 where: short stacking energy: -150.496 Base-Backbone interact. energy: -0.001 local terms energy: -150.716635 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -544.588897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.588897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.935707 (E_RNA) where: Base-Base interactions energy: -391.836 where: short stacking energy: -150.903 Base-Backbone interact. energy: -0.166 local terms energy: -153.039866 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -547.905890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.905890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.088953 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.021 local terms energy: -127.498981 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -6.903 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -49.760 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: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -518.898883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.898883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.953478 (E_RNA) where: Base-Base interactions energy: -378.150 where: short stacking energy: -140.066 Base-Backbone interact. energy: 0.210 local terms energy: -142.013466 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -47.543 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: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -529.938207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.938207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.435934 (E_RNA) where: Base-Base interactions energy: -385.575 where: short stacking energy: -145.914 Base-Backbone interact. energy: -0.002 local terms energy: -144.858835 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -47.936 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: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -591.924065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.924065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.046815 (E_RNA) where: Base-Base interactions energy: -431.858 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.001 local terms energy: -160.188439 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -584.475107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.475107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.678020 (E_RNA) where: Base-Base interactions energy: -417.894 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.241 local terms energy: -167.266066 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -576.744146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.744146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.863420 (E_RNA) where: Base-Base interactions energy: -409.891 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.001 local terms energy: -166.970833 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 0.119 (S_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: 339 Temperature: 1.050000 Total energy: -572.078012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.078012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.364123 (E_RNA) where: Base-Base interactions energy: -416.367 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.002 local terms energy: -155.995202 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.373 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: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -566.936525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.936525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.284844 (E_RNA) where: Base-Base interactions energy: -415.295 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.158 local terms energy: -151.831817 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -51.353 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: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -545.217558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.217558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.037968 (E_RNA) where: Base-Base interactions energy: -409.265 where: short stacking energy: -155.164 Base-Backbone interact. energy: 0.492 local terms energy: -138.086976 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -527.667704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.667704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.871470 (E_RNA) where: Base-Base interactions energy: -391.718 where: short stacking energy: -148.871 Base-Backbone interact. energy: -0.142 local terms energy: -136.010836 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -47.946 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: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -549.893558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.893558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.309587 (E_RNA) where: Base-Base interactions energy: -408.814 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.002 local terms energy: -141.494194 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -49.210 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: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -535.765283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.765283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.642472 (E_RNA) where: Base-Base interactions energy: -399.316 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.292 local terms energy: -137.034778 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -532.674728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.674728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.056917 (E_RNA) where: Base-Base interactions energy: -402.568 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.009 local terms energy: -130.480098 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -46.200 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: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -596.136618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.136618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.203950 (E_RNA) where: Base-Base interactions energy: -429.403 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.042 local terms energy: -166.759150 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -583.744951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.744951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.072605 (E_RNA) where: Base-Base interactions energy: -427.907 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.408 local terms energy: -156.229849 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -584.142343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.142343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.688685 (E_RNA) where: Base-Base interactions energy: -423.753 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.002 local terms energy: -160.934075 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -49.606 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: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -563.086796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.086796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.344977 (E_RNA) where: Base-Base interactions energy: -420.532 where: short stacking energy: -159.814 Base-Backbone interact. energy: 1.550 local terms energy: -144.362480 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -48.234 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: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -558.983191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.983191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.719114 (E_RNA) where: Base-Base interactions energy: -416.848 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.003 local terms energy: -142.867908 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -50.066 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: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -539.599174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.599174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.260948 (E_RNA) where: Base-Base interactions energy: -397.905 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.005 local terms energy: -142.350866 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -49.725 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: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -546.690365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.690365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.214647 (E_RNA) where: Base-Base interactions energy: -400.988 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.004 local terms energy: -146.429524 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -20.033 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: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -542.637249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.637249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.747492 (E_RNA) where: Base-Base interactions energy: -401.776 where: short stacking energy: -148.448 Base-Backbone interact. energy: -0.124 local terms energy: -140.847811 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -50.495 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -542.122884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.122884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.541335 (E_RNA) where: Base-Base interactions energy: -399.557 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.042 local terms energy: -142.941785 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -46.663 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: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -533.508670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.508670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.769300 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -148.660 Base-Backbone interact. energy: -0.007 local terms energy: -147.794177 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -592.068008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.068008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.397376 (E_RNA) where: Base-Base interactions energy: -430.982 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.156 local terms energy: -161.258846 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -51.260 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: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -577.067482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.067482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.199842 (E_RNA) where: Base-Base interactions energy: -417.305 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.004 local terms energy: -159.890671 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -582.650564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.650564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.762543 (E_RNA) where: Base-Base interactions energy: -415.249 where: short stacking energy: -161.054 Base-Backbone interact. energy: 0.233 local terms energy: -167.746946 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -51.547 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: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -564.069650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.069650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.562079 (E_RNA) where: Base-Base interactions energy: -401.643 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.048 local terms energy: -163.459752 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -559.610976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.610976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.446203 (E_RNA) where: Base-Base interactions energy: -406.104 where: short stacking energy: -155.628 Base-Backbone interact. energy: -0.003 local terms energy: -154.338922 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -50.004 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: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -548.988762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.988762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.701431 (E_RNA) where: Base-Base interactions energy: -402.514 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.331 local terms energy: -146.856048 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -49.347 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: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -542.931221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.931221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.896222 (E_RNA) where: Base-Base interactions energy: -400.661 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.006 local terms energy: -143.228632 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -48.367 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: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -542.952621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.952621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.464790 (E_RNA) where: Base-Base interactions energy: -401.199 where: short stacking energy: -155.200 Base-Backbone interact. energy: -0.130 local terms energy: -142.135533 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -527.166037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.166037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.433168 (E_RNA) where: Base-Base interactions energy: -390.275 where: short stacking energy: -143.773 Base-Backbone interact. energy: -0.004 local terms energy: -137.153801 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -527.676304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.676304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.416050 (E_RNA) where: Base-Base interactions energy: -397.588 where: short stacking energy: -150.360 Base-Backbone interact. energy: -0.001 local terms energy: -130.827272 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -47.197 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -588.699639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.699639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.882099 (E_RNA) where: Base-Base interactions energy: -425.577 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.158 local terms energy: -163.195665 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -585.585588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.585588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.695429 (E_RNA) where: Base-Base interactions energy: -424.714 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.001 local terms energy: -160.980341 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -52.066 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: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -576.845625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.845625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.164290 (E_RNA) where: Base-Base interactions energy: -420.657 where: short stacking energy: -161.639 Base-Backbone interact. energy: 0.242 local terms energy: -156.749229 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -48.784 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: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -570.030251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.030251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.281305 (E_RNA) where: Base-Base interactions energy: -421.349 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.003 local terms energy: -148.928984 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.886 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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -555.380023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.380023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.816154 (E_RNA) where: Base-Base interactions energy: -403.108 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.004 local terms energy: -152.704044 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -561.400027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.372740 (E_RNA) where: Base-Base interactions energy: -403.690 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.031 local terms energy: -158.651255 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.211 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: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -560.460607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.460607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.772596 (E_RNA) where: Base-Base interactions energy: -416.854 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.004 local terms energy: -144.645614 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -534.023805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.023805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.623557 (E_RNA) where: Base-Base interactions energy: -389.997 where: short stacking energy: -143.217 Base-Backbone interact. energy: -0.007 local terms energy: -144.619565 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -44.050 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: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -523.151483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.151483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.365222 (E_RNA) where: Base-Base interactions energy: -388.042 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.014 local terms energy: -136.308928 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -45.662 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: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -527.707509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.707509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.581322 (E_RNA) where: Base-Base interactions energy: -394.978 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.004 local terms energy: -133.599479 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -583.722041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.722041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.246314 (E_RNA) where: Base-Base interactions energy: -423.213 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.004 local terms energy: -161.370652 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -580.251182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.251182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.870957 (E_RNA) where: Base-Base interactions energy: -424.671 where: short stacking energy: -168.178 Base-Backbone interact. energy: -0.004 local terms energy: -156.196045 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -576.808926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.808926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.024804 (E_RNA) where: Base-Base interactions energy: -420.654 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.076 local terms energy: -156.294567 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -51.372 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: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -568.660351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.660351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.825983 (E_RNA) where: Base-Base interactions energy: -414.080 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.001 local terms energy: -154.745346 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -566.104105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.104105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.364463 (E_RNA) where: Base-Base interactions energy: -417.308 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.006 local terms energy: -149.050586 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -50.409 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: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -549.682150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.682150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.145447 (E_RNA) where: Base-Base interactions energy: -404.898 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.007 local terms energy: -145.240067 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -48.431 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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -552.792576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.792576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.550256 (E_RNA) where: Base-Base interactions energy: -405.990 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.001 local terms energy: -147.558911 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -47.223 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: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -535.692929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.692929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.084044 (E_RNA) where: Base-Base interactions energy: -392.144 where: short stacking energy: -150.863 Base-Backbone interact. energy: -0.035 local terms energy: -143.905066 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -49.081 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: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -543.464848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.464848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.656970 (E_RNA) where: Base-Base interactions energy: -402.559 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.117 local terms energy: -140.981756 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -47.844 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: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -522.629652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.629652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.886693 (E_RNA) where: Base-Base interactions energy: -382.563 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.281 local terms energy: -140.042104 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -48.496 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: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -590.975875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.975875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.229929 (E_RNA) where: Base-Base interactions energy: -431.074 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.002 local terms energy: -160.153891 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -48.516 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: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -582.875342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.875342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.039103 (E_RNA) where: Base-Base interactions energy: -421.400 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.009 local terms energy: -161.630570 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -573.886423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.886423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.326563 (E_RNA) where: Base-Base interactions energy: -417.156 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.052 local terms energy: -157.118846 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -570.826267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.826267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.935819 (E_RNA) where: Base-Base interactions energy: -416.147 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.033 local terms energy: -154.756489 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -48.241 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: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -549.606694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.606694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.659849 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -152.845 Base-Backbone interact. energy: 1.285 local terms energy: -137.880256 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -48.655 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: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -547.980141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.980141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.451197 (E_RNA) where: Base-Base interactions energy: -401.242 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.009 local terms energy: -147.200431 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -46.789 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: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -558.994420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.994420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.260623 (E_RNA) where: Base-Base interactions energy: -406.511 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.002 local terms energy: -152.748009 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -541.518608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.518608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.142200 (E_RNA) where: Base-Base interactions energy: -399.055 where: short stacking energy: -149.521 Base-Backbone interact. energy: -0.417 local terms energy: -142.669575 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -47.540 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: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -532.272058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.272058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.820981 (E_RNA) where: Base-Base interactions energy: -391.770 where: short stacking energy: -145.330 Base-Backbone interact. energy: -0.594 local terms energy: -140.456766 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -46.887 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: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -530.275595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.275595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.181364 (E_RNA) where: Base-Base interactions energy: -387.917 where: short stacking energy: -148.526 Base-Backbone interact. energy: -0.286 local terms energy: -143.978793 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -585.291334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.291334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.685275 (E_RNA) where: Base-Base interactions energy: -429.703 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.003 local terms energy: -156.312447 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -582.305187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.305187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.732806 (E_RNA) where: Base-Base interactions energy: -421.844 where: short stacking energy: -156.028 Base-Backbone interact. energy: -0.001 local terms energy: -160.887441 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -50.783 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: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -565.185809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.185809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.316466 (E_RNA) where: Base-Base interactions energy: -414.744 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.045 local terms energy: -150.527383 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.131 (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: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -563.424554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.424554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.710078 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.002 local terms energy: -152.664301 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -45.877 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: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -559.852256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.852256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.036855 (E_RNA) where: Base-Base interactions energy: -414.618 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.048 local terms energy: -145.370788 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -50.006 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: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -552.088948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.088948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.319831 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -156.312 Base-Backbone interact. energy: -0.088 local terms energy: -147.571820 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -47.775 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -553.543866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.543866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.816211 (E_RNA) where: Base-Base interactions energy: -414.217 where: short stacking energy: -160.659 Base-Backbone interact. energy: 3.379 local terms energy: -142.977926 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -47.431 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: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -534.821769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.821769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.295699 (E_RNA) where: Base-Base interactions energy: -404.825 where: short stacking energy: -151.001 Base-Backbone interact. energy: -0.172 local terms energy: -130.298992 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -49.224 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: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -541.222863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.222863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.455623 (E_RNA) where: Base-Base interactions energy: -406.884 where: short stacking energy: -159.732 Base-Backbone interact. energy: 0.765 local terms energy: -135.337211 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -508.382922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.382922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.718657 (E_RNA) where: Base-Base interactions energy: -375.170 where: short stacking energy: -139.871 Base-Backbone interact. energy: -0.051 local terms energy: -133.497396 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -46.263 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -586.288158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.288158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.499606 (E_RNA) where: Base-Base interactions energy: -423.150 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.241 local terms energy: -163.529008 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -593.268221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.268221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.811318 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.002 local terms energy: -167.387301 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -571.347920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.347920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.690041 (E_RNA) where: Base-Base interactions energy: -413.459 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.001 local terms energy: -158.229624 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -47.690 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: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -563.026483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.026483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.818106 (E_RNA) where: Base-Base interactions energy: -407.147 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.014 local terms energy: -156.657503 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -49.539 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: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -572.267496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.267496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.414087 (E_RNA) where: Base-Base interactions energy: -425.135 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.002 local terms energy: -147.277733 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -49.138 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: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -546.135108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.135108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.491324 (E_RNA) where: Base-Base interactions energy: -403.118 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.113 local terms energy: -143.259997 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -44.711 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: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -555.307101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.307101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.070901 (E_RNA) where: Base-Base interactions energy: -415.246 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.011 local terms energy: -140.813953 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -47.414 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: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -539.012294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.012294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.695775 (E_RNA) where: Base-Base interactions energy: -403.749 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.003 local terms energy: -135.943096 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -48.836 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: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -538.480008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.480008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.223638 (E_RNA) where: Base-Base interactions energy: -397.471 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.025 local terms energy: -141.728023 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -45.653 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: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -501.266510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.266510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.348850 (E_RNA) where: Base-Base interactions energy: -381.359 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.022 local terms energy: -121.002751 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -594.928977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.928977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.696389 (E_RNA) where: Base-Base interactions energy: -422.589 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.000 local terms energy: -173.107259 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -587.780625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.780625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.271868 (E_RNA) where: Base-Base interactions energy: -427.408 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.003 local terms energy: -160.861563 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -582.185117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.185117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.262780 (E_RNA) where: Base-Base interactions energy: -418.507 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.002 local terms energy: -163.753435 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.078 (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: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -568.355564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.355564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.759887 (E_RNA) where: Base-Base interactions energy: -406.461 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.590 local terms energy: -161.708824 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -49.333 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: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -555.546234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.546234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.643393 (E_RNA) where: Base-Base interactions energy: -408.754 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.002 local terms energy: -146.887190 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -544.236478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.236478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.418731 (E_RNA) where: Base-Base interactions energy: -393.304 where: short stacking energy: -148.995 Base-Backbone interact. energy: 0.617 local terms energy: -151.731256 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -45.468 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -551.640225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.640225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.077363 (E_RNA) where: Base-Base interactions energy: -405.797 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.281 local terms energy: -145.999390 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.302 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: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -543.051660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.051660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.659592 (E_RNA) where: Base-Base interactions energy: -406.153 where: short stacking energy: -155.602 Base-Backbone interact. energy: -0.034 local terms energy: -138.315342 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -518.523343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.523343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.818560 (E_RNA) where: Base-Base interactions energy: -376.707 where: short stacking energy: -143.914 Base-Backbone interact. energy: -0.031 local terms energy: -142.079955 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -45.874 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: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -508.794320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.794320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.443751 (E_RNA) where: Base-Base interactions energy: -379.414 where: short stacking energy: -132.715 Base-Backbone interact. energy: 0.049 local terms energy: -131.095896 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -592.255256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.255256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.524451 (E_RNA) where: Base-Base interactions energy: -427.930 where: short stacking energy: -170.224 Base-Backbone interact. energy: -0.000 local terms energy: -164.593891 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -589.983206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.275881 (E_RNA) where: Base-Base interactions energy: -425.610 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.000 local terms energy: -164.665770 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -582.194609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.194609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.371984 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.001 local terms energy: -155.357225 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.177 (S_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: 348 Temperature: 1.050000 Total energy: -572.453253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.453253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.803329 (E_RNA) where: Base-Base interactions energy: -417.648 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.122 local terms energy: -155.032684 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -553.107393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.107393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.166253 (E_RNA) where: Base-Base interactions energy: -407.666 where: short stacking energy: -154.098 Base-Backbone interact. energy: -0.588 local terms energy: -144.912662 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -563.704661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.704661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.844621 (E_RNA) where: Base-Base interactions energy: -417.110 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.000 local terms energy: -146.733904 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -48.839 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: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -548.083547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.083547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.488181 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -151.145 Base-Backbone interact. energy: -0.032 local terms energy: -148.034182 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -549.926891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.926891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.318856 (E_RNA) where: Base-Base interactions energy: -401.795 where: short stacking energy: -152.080 Base-Backbone interact. energy: -0.588 local terms energy: -147.935890 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -45.700 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: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -485.341374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.341374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.181175 (E_RNA) where: Base-Base interactions energy: -363.417 where: short stacking energy: -133.922 Base-Backbone interact. energy: 0.201 local terms energy: -124.133918 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -506.181571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.181571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.665508 (E_RNA) where: Base-Base interactions energy: -375.049 where: short stacking energy: -140.786 Base-Backbone interact. energy: -0.213 local terms energy: -131.404094 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -45.307 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: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -595.587742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.587742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.866159 (E_RNA) where: Base-Base interactions energy: -426.419 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.002 local terms energy: -169.445271 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -592.270498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.270498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.579589 (E_RNA) where: Base-Base interactions energy: -432.310 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.000 local terms energy: -160.269687 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -50.331 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: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -581.793054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.793054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.214739 (E_RNA) where: Base-Base interactions energy: -415.463 where: short stacking energy: -155.726 Base-Backbone interact. energy: -0.001 local terms energy: -166.750574 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -565.382300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.382300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.839317 (E_RNA) where: Base-Base interactions energy: -415.684 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.001 local terms energy: -150.154417 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -48.506 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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -549.208900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.208900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.366777 (E_RNA) where: Base-Base interactions energy: -406.987 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.010 local terms energy: -142.369359 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -46.931 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: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -558.681682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.681682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.032399 (E_RNA) where: Base-Base interactions energy: -406.943 where: short stacking energy: -155.480 Base-Backbone interact. energy: 1.325 local terms energy: -153.414002 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -50.996 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: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -546.661352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.661352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.302965 (E_RNA) where: Base-Base interactions energy: -403.622 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.002 local terms energy: -143.679655 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -49.776 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: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -539.819073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.819073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.839393 (E_RNA) where: Base-Base interactions energy: -393.538 where: short stacking energy: -152.078 Base-Backbone interact. energy: -0.045 local terms energy: -147.256098 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -46.842 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: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -493.869862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.869862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.618873 (E_RNA) where: Base-Base interactions energy: -371.296 where: short stacking energy: -138.428 Base-Backbone interact. energy: -0.342 local terms energy: -123.716013 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -506.171236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.171236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.647692 (E_RNA) where: Base-Base interactions energy: -371.603 where: short stacking energy: -138.804 Base-Backbone interact. energy: 0.130 local terms energy: -135.174807 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -597.287896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.287896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.537655 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.000 local terms energy: -169.871351 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -49.581 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: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -575.124792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.124792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.212499 (E_RNA) where: Base-Base interactions energy: -422.820 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.001 local terms energy: -152.391500 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -48.647 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: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -581.817477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.817477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.039068 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.240 local terms energy: -157.107266 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -568.315954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.315954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.852845 (E_RNA) where: Base-Base interactions energy: -411.216 where: short stacking energy: -164.044 Base-Backbone interact. energy: 0.099 local terms energy: -157.735908 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -51.396 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: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -560.068134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.068134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.344817 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.072 local terms energy: -148.807685 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -49.419 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: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -549.197979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.197979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.459084 (E_RNA) where: Base-Base interactions energy: -403.488 where: short stacking energy: -150.154 Base-Backbone interact. energy: -0.427 local terms energy: -145.543986 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -50.377 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: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -548.714458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.714458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.105240 (E_RNA) where: Base-Base interactions energy: -394.782 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.002 local terms energy: -154.320858 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -49.434 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: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -547.091095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.091095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.484282 (E_RNA) where: Base-Base interactions energy: -402.596 where: short stacking energy: -150.746 Base-Backbone interact. energy: -0.010 local terms energy: -144.878516 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -48.852 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: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -500.291604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.291604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.137314 (E_RNA) where: Base-Base interactions energy: -371.523 where: short stacking energy: -137.678 Base-Backbone interact. energy: -0.033 local terms energy: -129.581251 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -44.580 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: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -494.500636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.500636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.033161 (E_RNA) where: Base-Base interactions energy: -366.676 where: short stacking energy: -142.368 Base-Backbone interact. energy: -0.003 local terms energy: -129.553745 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -596.896842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.896842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.176821 (E_RNA) where: Base-Base interactions energy: -436.437 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.000 local terms energy: -160.739857 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -579.537113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.537113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.820220 (E_RNA) where: Base-Base interactions energy: -426.549 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.001 local terms energy: -153.270894 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -50.153 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: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -573.562002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.562002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.238718 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.001 local terms energy: -160.076110 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -48.819 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: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -565.458117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.458117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.661057 (E_RNA) where: Base-Base interactions energy: -413.482 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.154 local terms energy: -152.024989 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -51.059 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: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -566.872369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.872369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.499979 (E_RNA) where: Base-Base interactions energy: -411.305 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.131 local terms energy: -156.063953 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -48.999 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: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -545.358470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.358470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.399097 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -152.506 Base-Backbone interact. energy: -0.291 local terms energy: -146.529074 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -46.455 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: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -541.926612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.926612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.437609 (E_RNA) where: Base-Base interactions energy: -390.864 where: short stacking energy: -145.568 Base-Backbone interact. energy: -0.274 local terms energy: -151.299397 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -45.913 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: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -550.324173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.324173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.022234 (E_RNA) where: Base-Base interactions energy: -411.784 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.035 local terms energy: -139.203390 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -44.937 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: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -526.134778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.134778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.621550 (E_RNA) where: Base-Base interactions energy: -395.680 where: short stacking energy: -147.727 Base-Backbone interact. energy: -0.580 local terms energy: -130.361382 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -43.690 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: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -492.805773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.805773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.378200 (E_RNA) where: Base-Base interactions energy: -373.433 where: short stacking energy: -137.872 Base-Backbone interact. energy: -0.010 local terms energy: -119.934653 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -40.589 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: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -589.753851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.753851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.007660 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.000 local terms energy: -157.424970 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -52.173 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: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -593.774926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.774926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.210930 (E_RNA) where: Base-Base interactions energy: -429.515 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.001 local terms energy: -164.694432 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -51.405 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: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -571.527277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.527277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.253915 (E_RNA) where: Base-Base interactions energy: -416.236 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.007 local terms energy: -156.903256 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -576.387509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.387509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.680313 (E_RNA) where: Base-Base interactions energy: -422.951 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.165 local terms energy: -153.564674 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -50.638 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: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -553.269439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.269439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.807480 (E_RNA) where: Base-Base interactions energy: -401.841 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.123 local terms energy: -151.843423 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -49.840 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: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -555.960733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.960733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.443539 (E_RNA) where: Base-Base interactions energy: -413.502 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.003 local terms energy: -142.938446 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -50.956 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: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -544.432550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.432550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.938843 (E_RNA) where: Base-Base interactions energy: -397.048 where: short stacking energy: -150.119 Base-Backbone interact. energy: -0.067 local terms energy: -147.824463 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -544.749794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.749794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.135599 (E_RNA) where: Base-Base interactions energy: -401.986 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.339 local terms energy: -142.810335 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -46.289 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: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -498.991762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.991762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.583186 (E_RNA) where: Base-Base interactions energy: -369.836 where: short stacking energy: -140.606 Base-Backbone interact. energy: 1.180 local terms energy: -131.870690 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -518.389122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.389122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.521347 (E_RNA) where: Base-Base interactions energy: -379.030 where: short stacking energy: -139.532 Base-Backbone interact. energy: 1.188 local terms energy: -140.679744 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -591.825007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.168806 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.000 local terms energy: -162.289859 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -50.512 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: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -592.221892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.221892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.708881 (E_RNA) where: Base-Base interactions energy: -423.233 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.002 local terms energy: -169.473535 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -52.666 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: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -582.018603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.018603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.265106 (E_RNA) where: Base-Base interactions energy: -422.178 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.003 local terms energy: -160.084946 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -51.537 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: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -556.361010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.361010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.299449 (E_RNA) where: Base-Base interactions energy: -401.819 where: short stacking energy: -154.000 Base-Backbone interact. energy: -0.002 local terms energy: -155.479352 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -50.967 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: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -571.602104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.602104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038605 (E_RNA) where: Base-Base interactions energy: -407.984 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.222 local terms energy: -163.832833 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -49.648 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: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -558.839975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.839975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.218846 (E_RNA) where: Base-Base interactions energy: -399.370 where: short stacking energy: -145.098 Base-Backbone interact. energy: -0.002 local terms energy: -159.847103 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.834 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: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -549.335716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.335716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.703100 (E_RNA) where: Base-Base interactions energy: -407.889 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.027 local terms energy: -141.787700 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -49.632 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: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -532.288431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.288431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.832830 (E_RNA) where: Base-Base interactions energy: -394.348 where: short stacking energy: -148.765 Base-Backbone interact. energy: -0.012 local terms energy: -138.473216 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -48.568 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: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -489.975826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.975826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.771214 (E_RNA) where: Base-Base interactions energy: -371.658 where: short stacking energy: -130.009 Base-Backbone interact. energy: -0.097 local terms energy: -119.015979 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -35.897 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -505.307065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.307065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.509354 (E_RNA) where: Base-Base interactions energy: -369.750 where: short stacking energy: -141.916 Base-Backbone interact. energy: -0.166 local terms energy: -136.592872 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -45.200 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: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -599.458832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.458832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.533101 (E_RNA) where: Base-Base interactions energy: -427.050 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.004 local terms energy: -172.769229 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -581.360884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.360884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.637036 (E_RNA) where: Base-Base interactions energy: -418.167 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.002 local terms energy: -163.467921 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -49.900 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: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -560.380822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.380822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.014130 (E_RNA) where: Base-Base interactions energy: -407.376 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.006 local terms energy: -153.631886 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -49.900 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: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -573.845190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.845190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.536242 (E_RNA) where: Base-Base interactions energy: -408.523 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.001 local terms energy: -166.012691 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -50.818 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: 354 Temperature: 1.100000 Total energy: -568.330040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.330040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.589824 (E_RNA) where: Base-Base interactions energy: -419.271 where: short stacking energy: -162.162 Base-Backbone interact. energy: 1.628 local terms energy: -150.947045 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -52.400 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: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -553.512002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.987453 (E_RNA) where: Base-Base interactions energy: -391.264 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.006 local terms energy: -162.718229 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -49.925 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: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -546.541806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.541806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.140642 (E_RNA) where: Base-Base interactions energy: -399.909 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.017 local terms energy: -147.214349 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -45.909 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: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -531.286094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.286094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.582822 (E_RNA) where: Base-Base interactions energy: -392.801 where: short stacking energy: -144.563 Base-Backbone interact. energy: 1.164 local terms energy: -139.945558 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -48.397 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: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -523.390431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.390431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.812905 (E_RNA) where: Base-Base interactions energy: -397.176 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.028 local terms energy: -126.609363 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -46.555 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: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -476.699805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.699805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.840178 (E_RNA) where: Base-Base interactions energy: -341.550 where: short stacking energy: -124.035 Base-Backbone interact. energy: -0.007 local terms energy: -136.283069 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -37.363 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: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -600.404691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.404691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.554457 (E_RNA) where: Base-Base interactions energy: -432.304 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.211 local terms energy: -168.039157 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -52.153 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: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -571.065185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.065185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.329833 (E_RNA) where: Base-Base interactions energy: -417.979 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.001 local terms energy: -153.350199 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -46.228 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: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -578.831908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.831908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.275271 (E_RNA) where: Base-Base interactions energy: -414.463 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.788 local terms energy: -164.024302 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -48.754 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: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -581.735005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.735005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034890 (E_RNA) where: Base-Base interactions energy: -428.245 where: short stacking energy: -168.117 Base-Backbone interact. energy: -0.292 local terms energy: -153.498252 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -50.850 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -564.817538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.817538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.166004 (E_RNA) where: Base-Base interactions energy: -408.401 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.001 local terms energy: -156.763983 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -50.183 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: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -559.346216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.346216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.777654 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.013 local terms energy: -148.752452 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -48.500 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: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -544.204088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.204088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.498498 (E_RNA) where: Base-Base interactions energy: -403.388 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.007 local terms energy: -141.102883 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -47.958 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: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -524.384060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.384060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.925413 (E_RNA) where: Base-Base interactions energy: -390.768 where: short stacking energy: -144.558 Base-Backbone interact. energy: 0.773 local terms energy: -134.930385 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -46.009 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: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -525.046979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.046979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.845576 (E_RNA) where: Base-Base interactions energy: -388.093 where: short stacking energy: -138.048 Base-Backbone interact. energy: -0.000 local terms energy: -137.752649 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -46.053 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: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -480.750537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.750537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.871043 (E_RNA) where: Base-Base interactions energy: -362.551 where: short stacking energy: -132.771 Base-Backbone interact. energy: -0.037 local terms energy: -119.283519 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -42.023 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: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -581.329805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.329805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.371203 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.000 local terms energy: -150.514318 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. 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: -592.193872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.193872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.494861 (E_RNA) where: Base-Base interactions energy: -425.321 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.000 local terms energy: -167.173347 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -50.619 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: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -583.349825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.349825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.564123 (E_RNA) where: Base-Base interactions energy: -415.386 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.009 local terms energy: -168.169140 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -52.811 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: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -574.880987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.880987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.103179 (E_RNA) where: Base-Base interactions energy: -426.080 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.009 local terms energy: -149.014578 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -555.871063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.871063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.092605 (E_RNA) where: Base-Base interactions energy: -413.842 where: short stacking energy: -156.495 Base-Backbone interact. energy: -0.004 local terms energy: -142.246600 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -551.763848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.763848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.269880 (E_RNA) where: Base-Base interactions energy: -404.308 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.009 local terms energy: -147.952931 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -539.525809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.525809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.894556 (E_RNA) where: Base-Base interactions energy: -401.162 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.001 local terms energy: -138.730798 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -46.328 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: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -536.848499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.848499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.485679 (E_RNA) where: Base-Base interactions energy: -390.561 where: short stacking energy: -146.188 Base-Backbone interact. energy: -0.003 local terms energy: -146.921613 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -47.780 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: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -528.271650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.271650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.761394 (E_RNA) where: Base-Base interactions energy: -388.657 where: short stacking energy: -144.551 Base-Backbone interact. energy: -0.060 local terms energy: -140.043954 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -47.677 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: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -470.498321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.498321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.925835 (E_RNA) where: Base-Base interactions energy: -351.302 where: short stacking energy: -126.089 Base-Backbone interact. energy: -0.124 local terms energy: -120.499110 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -39.976 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: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -581.388269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.388269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.508247 (E_RNA) where: Base-Base interactions energy: -435.692 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.128 local terms energy: -145.688725 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.120 (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: 357 Temperature: 0.950000 Total energy: -580.581517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.581517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.021843 (E_RNA) where: Base-Base interactions energy: -420.496 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.004 local terms energy: -160.894350 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -589.443295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.443295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.655750 (E_RNA) where: Base-Base interactions energy: -426.931 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.000 local terms energy: -162.724552 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -49.306 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: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -571.333681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.333681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.652609 (E_RNA) where: Base-Base interactions energy: -416.166 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.003 local terms energy: -155.483317 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -49.446 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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -567.833972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.833972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.012518 (E_RNA) where: Base-Base interactions energy: -417.356 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.000 local terms energy: -152.173136 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -561.230150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.230150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.385605 (E_RNA) where: Base-Base interactions energy: -417.546 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.001 local terms energy: -143.838137 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -551.417557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.417557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.139510 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.001 local terms energy: -151.649383 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -49.919 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: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -534.524024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.524024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.723847 (E_RNA) where: Base-Base interactions energy: -393.136 where: short stacking energy: -146.933 Base-Backbone interact. energy: -0.001 local terms energy: -141.587104 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -45.813 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: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -533.109001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.109001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.531819 (E_RNA) where: Base-Base interactions energy: -389.452 where: short stacking energy: -151.809 Base-Backbone interact. energy: -0.007 local terms energy: -144.072583 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -47.358 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: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -489.880370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.880370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.606034 (E_RNA) where: Base-Base interactions energy: -352.426 where: short stacking energy: -133.281 Base-Backbone interact. energy: -0.259 local terms energy: -138.920236 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -37.355 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: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -589.891420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.891420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.007788 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.281 local terms energy: -164.349687 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -586.855025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.855025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.120798 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.000 local terms energy: -157.570025 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -584.725772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.725772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.947222 (E_RNA) where: Base-Base interactions energy: -427.627 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.058 local terms energy: -157.262722 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -576.181672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.181672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.310889 (E_RNA) where: Base-Base interactions energy: -410.272 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.000 local terms energy: -166.038453 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.728 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: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -561.512353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.512353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.173282 (E_RNA) where: Base-Base interactions energy: -408.168 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.001 local terms energy: -154.004319 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -50.955 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: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -555.675133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.675133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.083770 (E_RNA) where: Base-Base interactions energy: -408.234 where: short stacking energy: -156.609 Base-Backbone interact. energy: -0.002 local terms energy: -147.847777 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -47.096 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: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -556.263312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.263312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.515865 (E_RNA) where: Base-Base interactions energy: -402.405 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.039 local terms energy: -154.072079 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.412 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: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -542.603465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.603465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.244175 (E_RNA) where: Base-Base interactions energy: -398.817 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.001 local terms energy: -144.425988 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -50.558 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: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -531.722337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.722337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.181842 (E_RNA) where: Base-Base interactions energy: -390.648 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.128 local terms energy: -141.405340 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -47.557 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: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -474.778923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.778923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.747246 (E_RNA) where: Base-Base interactions energy: -341.696 where: short stacking energy: -130.394 Base-Backbone interact. energy: -0.015 local terms energy: -138.035457 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 4.968 (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: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -589.378334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.378334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.668813 (E_RNA) where: Base-Base interactions energy: -425.802 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.001 local terms energy: -164.391877 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -578.552524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.552524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.826470 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.002 local terms energy: -150.348125 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.125 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: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -580.913286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.913286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.199565 (E_RNA) where: Base-Base interactions energy: -418.369 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.001 local terms energy: -162.829632 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -48.883 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: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -576.315219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.315219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.438475 (E_RNA) where: Base-Base interactions energy: -421.574 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.001 local terms energy: -154.863318 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -566.533649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.533649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.998184 (E_RNA) where: Base-Base interactions energy: -417.295 where: short stacking energy: -159.714 Base-Backbone interact. energy: 0.458 local terms energy: -150.161355 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -568.551096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.551096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.824444 (E_RNA) where: Base-Base interactions energy: -411.256 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.019 local terms energy: -157.549706 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -47.932 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: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -554.748463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.748463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.286093 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.175 local terms energy: -149.871231 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -539.045670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.045670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.780992 (E_RNA) where: Base-Base interactions energy: -396.133 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.320 local terms energy: -143.327962 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -49.700 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: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -521.031320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.031320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.680537 (E_RNA) where: Base-Base interactions energy: -395.773 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.217 local terms energy: -125.690948 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -43.318 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: 359 Temperature: 1.350000 Total energy: -474.013529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.013529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.458074 (E_RNA) where: Base-Base interactions energy: -357.076 where: short stacking energy: -126.841 Base-Backbone interact. energy: -0.013 local terms energy: -118.368809 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -36.251 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: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -586.980744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.980744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201730 (E_RNA) where: Base-Base interactions energy: -428.555 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.001 local terms energy: -158.645938 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -580.648610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.648610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.963306 (E_RNA) where: Base-Base interactions energy: -419.034 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.002 local terms energy: -161.927859 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -49.812 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: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -571.167538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.167538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.430970 (E_RNA) where: Base-Base interactions energy: -412.293 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.001 local terms energy: -159.136990 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.906 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: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -569.950406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.950406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.021798 (E_RNA) where: Base-Base interactions energy: -416.119 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.002 local terms energy: -153.900540 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.071 (S_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: 360 Temperature: 1.100000 Total energy: -565.674683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.674683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.080151 (E_RNA) where: Base-Base interactions energy: -406.372 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.001 local terms energy: -159.707141 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -48.524 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: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -561.201705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.201705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.639606 (E_RNA) where: Base-Base interactions energy: -411.402 where: short stacking energy: -163.917 Base-Backbone interact. energy: 0.994 local terms energy: -151.231371 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -48.879 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: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -553.286528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.286528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.680425 (E_RNA) where: Base-Base interactions energy: -415.003 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.005 local terms energy: -138.673243 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -47.836 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: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -544.057550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.057550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.933296 (E_RNA) where: Base-Base interactions energy: -405.443 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.588 local terms energy: -138.902005 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -48.914 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: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -534.090883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.090883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.589053 (E_RNA) where: Base-Base interactions energy: -403.489 where: short stacking energy: -152.770 Base-Backbone interact. energy: -0.005 local terms energy: -131.095295 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -46.984 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: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -459.737421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.737421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.319028 (E_RNA) where: Base-Base interactions energy: -338.573 where: short stacking energy: -128.553 Base-Backbone interact. energy: 0.275 local terms energy: -123.020629 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -580.877932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.877932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.332788 (E_RNA) where: Base-Base interactions energy: -419.350 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.005 local terms energy: -161.977480 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -51.961 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: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -574.273273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.273273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.620304 (E_RNA) where: Base-Base interactions energy: -416.079 where: short stacking energy: -159.926 Base-Backbone interact. energy: -0.016 local terms energy: -158.524675 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -49.020 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: 361 Temperature: 1.000000 Total energy: -564.481146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.481146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.534828 (E_RNA) where: Base-Base interactions energy: -416.844 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.010 local terms energy: -147.680207 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.054 (S_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: 361 Temperature: 1.050000 Total energy: -581.279049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.279049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.403278 (E_RNA) where: Base-Base interactions energy: -423.676 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.011 local terms energy: -157.716521 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -48.988 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: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -567.414198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.414198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.167170 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.487 local terms energy: -156.159101 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -50.490 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: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -556.951214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.951214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.589670 (E_RNA) where: Base-Base interactions energy: -405.540 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.002 local terms energy: -152.047707 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -49.022 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: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -560.149257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.149257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.357798 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.001 local terms energy: -143.763106 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -48.360 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: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -537.801286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.801286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.391504 (E_RNA) where: Base-Base interactions energy: -396.157 where: short stacking energy: -150.566 Base-Backbone interact. energy: -0.002 local terms energy: -142.233179 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -51.481 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: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -527.950199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.950199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.864197 (E_RNA) where: Base-Base interactions energy: -386.280 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.103 local terms energy: -142.712598 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -461.925703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.925703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.081069 (E_RNA) where: Base-Base interactions energy: -335.325 where: short stacking energy: -121.631 Base-Backbone interact. energy: -0.146 local terms energy: -128.922072 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -585.124416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.124416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.563842 (E_RNA) where: Base-Base interactions energy: -425.657 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.106 local terms energy: -159.800974 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -48.764 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: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -574.920528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.920528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.223321 (E_RNA) where: Base-Base interactions energy: -419.165 where: short stacking energy: -162.950 Base-Backbone interact. energy: 0.413 local terms energy: -156.471187 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -51.030 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: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -572.125070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.125070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.224866 (E_RNA) where: Base-Base interactions energy: -418.435 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.113 local terms energy: -153.677184 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -578.400055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.400055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.552361 (E_RNA) where: Base-Base interactions energy: -413.516 where: short stacking energy: -158.772 Base-Backbone interact. energy: 0.441 local terms energy: -165.477611 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -47.338 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: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -566.218000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.218000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.046006 (E_RNA) where: Base-Base interactions energy: -412.413 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.001 local terms energy: -154.631996 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -50.521 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: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -566.310047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.310047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.855191 (E_RNA) where: Base-Base interactions energy: -413.015 where: short stacking energy: -154.204 Base-Backbone interact. energy: -0.001 local terms energy: -153.839192 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -48.648 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: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -550.698452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.698452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.963147 (E_RNA) where: Base-Base interactions energy: -404.901 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.001 local terms energy: -146.060467 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -49.584 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: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -540.487408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.487408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.860858 (E_RNA) where: Base-Base interactions energy: -407.310 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.005 local terms energy: -133.545600 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -47.843 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: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -530.294724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.294724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.640903 (E_RNA) where: Base-Base interactions energy: -398.553 where: short stacking energy: -149.157 Base-Backbone interact. energy: -0.004 local terms energy: -132.084576 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -48.744 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: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -483.844456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.844456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.537520 (E_RNA) where: Base-Base interactions energy: -361.883 where: short stacking energy: -130.814 Base-Backbone interact. energy: -0.078 local terms energy: -124.575576 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -588.770566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.770566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.372429 (E_RNA) where: Base-Base interactions energy: -422.430 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.001 local terms energy: -166.940819 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -50.651 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: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -584.786033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.786033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.103440 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.001 local terms energy: -158.554667 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -565.226783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.226783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.599258 (E_RNA) where: Base-Base interactions energy: -415.788 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.001 local terms energy: -149.810230 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -48.538 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: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -578.385439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.385439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.001605 (E_RNA) where: Base-Base interactions energy: -419.406 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.004 local terms energy: -159.591405 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -567.000608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.000608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.620661 (E_RNA) where: Base-Base interactions energy: -405.392 where: short stacking energy: -158.105 Base-Backbone interact. energy: 0.104 local terms energy: -162.332728 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -50.980 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: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -568.867400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.867400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.230174 (E_RNA) where: Base-Base interactions energy: -410.930 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.003 local terms energy: -158.297612 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -551.719030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.719030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.494390 (E_RNA) where: Base-Base interactions energy: -403.251 where: short stacking energy: -154.496 Base-Backbone interact. energy: -0.002 local terms energy: -149.241267 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -49.459 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: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -560.344625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.344625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.633264 (E_RNA) where: Base-Base interactions energy: -405.283 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.001 local terms energy: -155.350164 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -47.998 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: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -524.392986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.392986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.275689 (E_RNA) where: Base-Base interactions energy: -386.260 where: short stacking energy: -145.443 Base-Backbone interact. energy: -0.001 local terms energy: -139.014931 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -47.274 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: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -475.724784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.724784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.130723 (E_RNA) where: Base-Base interactions energy: -362.912 where: short stacking energy: -132.174 Base-Backbone interact. energy: 0.736 local terms energy: -114.953852 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -595.088464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.088464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.259461 (E_RNA) where: Base-Base interactions energy: -429.681 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.002 local terms energy: -165.575946 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -53.090 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -579.660998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.660998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.234501 (E_RNA) where: Base-Base interactions energy: -427.748 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.003 local terms energy: -152.483844 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -48.892 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: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -574.542008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.542008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.826218 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.006 local terms energy: -154.177625 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -50.291 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: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -573.401297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.401297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.656000 (E_RNA) where: Base-Base interactions energy: -420.123 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.038 local terms energy: -153.495045 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -50.144 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: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -563.477054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.477054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.793234 (E_RNA) where: Base-Base interactions energy: -405.300 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.123 local terms energy: -158.370588 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.780 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: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -561.501753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.501753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.758852 (E_RNA) where: Base-Base interactions energy: -414.445 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.028 local terms energy: -147.285818 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -51.118 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: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -547.988388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.988388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.341174 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -145.832 Base-Backbone interact. energy: -0.212 local terms energy: -153.706796 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -541.283542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.283542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.715505 (E_RNA) where: Base-Base interactions energy: -390.784 where: short stacking energy: -146.344 Base-Backbone interact. energy: -0.249 local terms energy: -150.682555 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -49.123 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: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -536.939232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.939232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.700793 (E_RNA) where: Base-Base interactions energy: -403.151 where: short stacking energy: -147.911 Base-Backbone interact. energy: -0.004 local terms energy: -134.546732 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -47.648 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: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -461.712489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.712489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.419755 (E_RNA) where: Base-Base interactions energy: -344.315 where: short stacking energy: -125.082 Base-Backbone interact. energy: -0.265 local terms energy: -120.839512 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 3.707 (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: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -589.474808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.474808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.848600 (E_RNA) where: Base-Base interactions energy: -424.466 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.005 local terms energy: -165.377635 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -50.780 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: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -584.723441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.723441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.932942 (E_RNA) where: Base-Base interactions energy: -425.643 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.001 local terms energy: -159.289125 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -48.948 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: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -582.017217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.017217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.240324 (E_RNA) where: Base-Base interactions energy: -427.231 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.004 local terms energy: -155.005239 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -47.158 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: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -576.346793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.346793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.458328 (E_RNA) where: Base-Base interactions energy: -416.411 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.002 local terms energy: -160.045636 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -48.396 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: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -561.432262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.432262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.119337 (E_RNA) where: Base-Base interactions energy: -414.776 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.010 local terms energy: -147.333345 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -48.730 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: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -577.315684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.315684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.872224 (E_RNA) where: Base-Base interactions energy: -416.917 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.002 local terms energy: -161.953279 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -564.778383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.778383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.960312 (E_RNA) where: Base-Base interactions energy: -416.286 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.303 local terms energy: -148.370612 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -48.545 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: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -542.408408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.408408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.982061 (E_RNA) where: Base-Base interactions energy: -397.676 where: short stacking energy: -149.719 Base-Backbone interact. energy: -0.001 local terms energy: -146.369164 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -523.440221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.440221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.033879 (E_RNA) where: Base-Base interactions energy: -392.705 where: short stacking energy: -144.414 Base-Backbone interact. energy: -0.002 local terms energy: -131.327000 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -45.241 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: 365 Temperature: 1.350000 Total energy: -461.734070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.734070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.290868 (E_RNA) where: Base-Base interactions energy: -348.175 where: short stacking energy: -126.745 Base-Backbone interact. energy: 0.152 local terms energy: -115.965269 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -588.270302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.270302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.327433 (E_RNA) where: Base-Base interactions energy: -431.828 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.160 local terms energy: -156.339576 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -581.361002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.361002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.776668 (E_RNA) where: Base-Base interactions energy: -428.651 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.001 local terms energy: -153.802549 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -575.729017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.729017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.419522 (E_RNA) where: Base-Base interactions energy: -413.119 where: short stacking energy: -157.081 Base-Backbone interact. energy: -0.123 local terms energy: -163.177180 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -48.920 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: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -572.060156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.060156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.263079 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.032 local terms energy: -156.501020 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -49.191 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: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -564.651228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.651228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.404583 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.017 local terms energy: -153.158791 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -48.701 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: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -558.144451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.144451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.581459 (E_RNA) where: Base-Base interactions energy: -408.382 where: short stacking energy: -156.933 Base-Backbone interact. energy: 0.645 local terms energy: -150.844384 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -50.319 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: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -555.806787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.806787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.869420 (E_RNA) where: Base-Base interactions energy: -410.462 where: short stacking energy: -154.757 Base-Backbone interact. energy: -0.002 local terms energy: -145.405134 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. 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: -545.843241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.843241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.023038 (E_RNA) where: Base-Base interactions energy: -407.240 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.001 local terms energy: -138.782337 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -46.586 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: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -521.623990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.623990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.003060 (E_RNA) where: Base-Base interactions energy: -383.400 where: short stacking energy: -146.990 Base-Backbone interact. energy: -0.002 local terms energy: -138.600965 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -44.865 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: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -460.704690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.704690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.408029 (E_RNA) where: Base-Base interactions energy: -335.225 where: short stacking energy: -126.030 Base-Backbone interact. energy: 0.267 local terms energy: -134.450170 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 8.703 (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: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -584.243336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.243336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.376726 (E_RNA) where: Base-Base interactions energy: -421.221 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.002 local terms energy: -163.154295 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -49.687 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: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -584.443544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.443544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.584553 (E_RNA) where: Base-Base interactions energy: -416.462 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.000 local terms energy: -168.250852 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -569.356490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.356490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.575952 (E_RNA) where: Base-Base interactions energy: -415.160 where: short stacking energy: -156.874 Base-Backbone interact. energy: -0.040 local terms energy: -154.859748 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -566.686684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.686684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.409245 (E_RNA) where: Base-Base interactions energy: -406.386 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.003 local terms energy: -161.019854 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -51.336 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: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -565.211289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.211289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.573502 (E_RNA) where: Base-Base interactions energy: -398.194 where: short stacking energy: -152.286 Base-Backbone interact. energy: -0.007 local terms energy: -167.371827 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -560.336214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.336214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.315524 (E_RNA) where: Base-Base interactions energy: -405.381 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.015 local terms energy: -155.919242 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -549.781644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.781644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.186704 (E_RNA) where: Base-Base interactions energy: -401.649 where: short stacking energy: -152.440 Base-Backbone interact. energy: -0.004 local terms energy: -148.534236 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -531.388475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.388475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.238737 (E_RNA) where: Base-Base interactions energy: -393.799 where: short stacking energy: -150.835 Base-Backbone interact. energy: -0.049 local terms energy: -138.390367 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -12.121 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -49.287 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: 367 Temperature: 1.300000 Total energy: -530.948805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.948805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.365089 (E_RNA) where: Base-Base interactions energy: -390.084 where: short stacking energy: -153.523 Base-Backbone interact. energy: -0.005 local terms energy: -141.275893 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -49.839 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: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -452.647666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.647666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.138136 (E_RNA) where: Base-Base interactions energy: -341.967 where: short stacking energy: -124.446 Base-Backbone interact. energy: -0.105 local terms energy: -112.065784 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -34.174 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: 368 Temperature: 0.900000 Total energy: -591.233538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.233538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.675648 (E_RNA) where: Base-Base interactions energy: -426.004 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.123 local terms energy: -165.549033 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -51.427 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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -581.004435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.004435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.105778 (E_RNA) where: Base-Base interactions energy: -428.163 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.243 local terms energy: -152.699974 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -585.998283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.998283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.138303 (E_RNA) where: Base-Base interactions energy: -419.832 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.001 local terms energy: -166.305989 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -52.057 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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -569.092055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.092055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.136515 (E_RNA) where: Base-Base interactions energy: -417.776 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.042 local terms energy: -151.760836 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -574.857571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.857571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.288325 (E_RNA) where: Base-Base interactions energy: -409.832 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.002 local terms energy: -165.454087 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -48.729 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: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -572.684481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.991479 (E_RNA) where: Base-Base interactions energy: -405.041 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.217 local terms energy: -167.733504 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -52.445 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: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -547.429768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.429768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.844252 (E_RNA) where: Base-Base interactions energy: -398.302 where: short stacking energy: -149.251 Base-Backbone interact. energy: -0.002 local terms energy: -149.539876 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -47.976 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: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -534.009263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.009263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.969578 (E_RNA) where: Base-Base interactions energy: -397.045 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.002 local terms energy: -137.922406 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -48.680 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: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -531.714871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.714871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.432815 (E_RNA) where: Base-Base interactions energy: -401.865 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.321 local terms energy: -130.246980 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -8.233 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -47.374 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: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -441.198328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.198328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.879155 (E_RNA) where: Base-Base interactions energy: -331.557 where: short stacking energy: -117.911 Base-Backbone interact. energy: -0.025 local terms energy: -114.297732 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. 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: -594.691666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.691666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.898683 (E_RNA) where: Base-Base interactions energy: -430.576 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.001 local terms energy: -164.322026 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -49.591 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: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -585.670026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.670026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.075095 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.004 local terms energy: -159.785416 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -51.622 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: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -598.389144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.389144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.425260 (E_RNA) where: Base-Base interactions energy: -425.460 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.002 local terms energy: -172.963251 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: 0.036 (S_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: 369 Temperature: 1.050000 Total energy: -575.453288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.453288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.660955 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.149 local terms energy: -158.999530 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -48.903 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: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -561.708515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.708515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.628619 (E_RNA) where: Base-Base interactions energy: -406.679 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.003 local terms energy: -155.946549 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.556 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: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -567.919722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.919722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.070637 (E_RNA) where: Base-Base interactions energy: -407.566 where: short stacking energy: -158.684 Base-Backbone interact. energy: -0.002 local terms energy: -160.502501 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -551.698396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.698396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.895997 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.001 local terms energy: -152.402133 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -48.634 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: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -530.005822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.005822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.223579 (E_RNA) where: Base-Base interactions energy: -389.009 where: short stacking energy: -149.989 Base-Backbone interact. energy: -0.003 local terms energy: -141.212284 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.218 (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: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -513.827637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.827637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.355922 (E_RNA) where: Base-Base interactions energy: -380.305 where: short stacking energy: -137.875 Base-Backbone interact. energy: -0.577 local terms energy: -133.688857 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -457.823514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.823514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.521275 (E_RNA) where: Base-Base interactions energy: -344.405 where: short stacking energy: -127.265 Base-Backbone interact. energy: -0.043 local terms energy: -119.072564 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -601.301774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.301774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.727339 (E_RNA) where: Base-Base interactions energy: -442.277 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.001 local terms energy: -159.449916 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -48.944 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: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -583.028523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.028523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.293381 (E_RNA) where: Base-Base interactions energy: -420.636 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.291 local terms energy: -162.538103 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -579.289582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.289582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.667425 (E_RNA) where: Base-Base interactions energy: -423.371 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.001 local terms energy: -156.295614 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -51.216 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: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -576.502712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.502712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.699735 (E_RNA) where: Base-Base interactions energy: -418.322 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.004 local terms energy: -158.373600 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -49.837 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: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -564.891081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.891081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.492480 (E_RNA) where: Base-Base interactions energy: -413.520 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.001 local terms energy: -151.970945 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -46.189 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: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -557.502951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.502951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.994995 (E_RNA) where: Base-Base interactions energy: -413.900 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.001 local terms energy: -148.373503 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -554.049832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.049832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.590307 (E_RNA) where: Base-Base interactions energy: -410.099 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.002 local terms energy: -144.489322 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -49.388 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: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -532.566449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.566449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.768186 (E_RNA) where: Base-Base interactions energy: -387.432 where: short stacking energy: -147.351 Base-Backbone interact. energy: -0.001 local terms energy: -145.334841 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -459.835806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.835806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.045457 (E_RNA) where: Base-Base interactions energy: -348.095 where: short stacking energy: -127.782 Base-Backbone interact. energy: -0.183 local terms energy: -112.768351 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -32.421 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: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -509.656769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.656769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.897098 (E_RNA) where: Base-Base interactions energy: -374.042 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.290 local terms energy: -136.340195 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -598.782675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.782675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.982756 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.239 local terms energy: -169.785739 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.387 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: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -592.029237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.029237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.259979 (E_RNA) where: Base-Base interactions energy: -430.350 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.003 local terms energy: -161.906862 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.409 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: 371 Temperature: 1.000000 Total energy: -576.361503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.361503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.654517 (E_RNA) where: Base-Base interactions energy: -414.054 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.000 local terms energy: -162.600399 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -51.767 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: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -568.881236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.881236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.931548 (E_RNA) where: Base-Base interactions energy: -411.352 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.010 local terms energy: -157.570020 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.050 (S_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: -566.270495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.270495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.639693 (E_RNA) where: Base-Base interactions energy: -416.922 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.280 local terms energy: -149.438107 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.499 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: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -556.991187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.991187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.544109 (E_RNA) where: Base-Base interactions energy: -399.622 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.175 local terms energy: -157.777641 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -552.009943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.009943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.119247 (E_RNA) where: Base-Base interactions energy: -400.545 where: short stacking energy: -147.708 Base-Backbone interact. energy: -0.003 local terms energy: -151.571276 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -470.614632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.614632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.599270 (E_RNA) where: Base-Base interactions energy: -344.426 where: short stacking energy: -129.082 Base-Backbone interact. energy: -0.235 local terms energy: -126.938039 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -38.668 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: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -526.519613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.519613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.886242 (E_RNA) where: Base-Base interactions energy: -396.708 where: short stacking energy: -148.359 Base-Backbone interact. energy: -0.005 local terms energy: -130.173361 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -47.654 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: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -510.669262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.669262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.109269 (E_RNA) where: Base-Base interactions energy: -383.414 where: short stacking energy: -145.533 Base-Backbone interact. energy: -0.099 local terms energy: -127.757261 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -595.859735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.859735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.111969 (E_RNA) where: Base-Base interactions energy: -426.074 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.001 local terms energy: -170.037592 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -589.137076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.137076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.253508 (E_RNA) where: Base-Base interactions energy: -424.666 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.002 local terms energy: -164.585435 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -578.023901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.023901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.453455 (E_RNA) where: Base-Base interactions energy: -423.760 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.001 local terms energy: -154.692549 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -48.046 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: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -571.935992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.935992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.348326 (E_RNA) where: Base-Base interactions energy: -412.384 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.000 local terms energy: -160.989806 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -569.673620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.673620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.136367 (E_RNA) where: Base-Base interactions energy: -413.198 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.052 local terms energy: -156.886072 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -47.587 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: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -563.613538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.613538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.980620 (E_RNA) where: Base-Base interactions energy: -409.765 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.002 local terms energy: -154.213735 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -537.615737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.615737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.442074 (E_RNA) where: Base-Base interactions energy: -400.785 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.244 local terms energy: -137.413054 where: bonds (distance) C4'-P energy: -10.813 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -50.711 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: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -477.436826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.436826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.639772 (E_RNA) where: Base-Base interactions energy: -351.468 where: short stacking energy: -128.797 Base-Backbone interact. energy: -1.016 local terms energy: -127.156322 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -516.941756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.941756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.396043 (E_RNA) where: Base-Base interactions energy: -374.743 where: short stacking energy: -135.377 Base-Backbone interact. energy: -0.007 local terms energy: -142.645255 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -42.072 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: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -527.379044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.379044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.551113 (E_RNA) where: Base-Base interactions energy: -387.337 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.241 local terms energy: -139.972786 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -50.210 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: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -590.550295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.550295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.918237 (E_RNA) where: Base-Base interactions energy: -417.846 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.001 local terms energy: -173.070382 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -50.264 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: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -588.351224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.351224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.854937 (E_RNA) where: Base-Base interactions energy: -425.612 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.004 local terms energy: -163.239211 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.777 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: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -576.869527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.869527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.562463 (E_RNA) where: Base-Base interactions energy: -415.723 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.001 local terms energy: -161.838517 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -567.095182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.095182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.730706 (E_RNA) where: Base-Base interactions energy: -412.159 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.002 local terms energy: -155.570443 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -567.609996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.609996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.316815 (E_RNA) where: Base-Base interactions energy: -415.197 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.010 local terms energy: -153.109590 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.950 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: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -553.260995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.260995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.480237 (E_RNA) where: Base-Base interactions energy: -406.939 where: short stacking energy: -151.012 Base-Backbone interact. energy: 0.883 local terms energy: -147.423665 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.219 (S_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: 373 Temperature: 1.200000 Total energy: -553.752214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.752214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.370348 (E_RNA) where: Base-Base interactions energy: -399.178 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.214 local terms energy: -154.978841 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -47.210 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: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -531.136703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.136703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.730789 (E_RNA) where: Base-Base interactions energy: -401.383 where: short stacking energy: -153.707 Base-Backbone interact. energy: -0.009 local terms energy: -130.338444 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -48.116 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: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -476.947480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.947480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.133854 (E_RNA) where: Base-Base interactions energy: -350.949 where: short stacking energy: -123.569 Base-Backbone interact. energy: -0.381 local terms energy: -126.803261 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -36.829 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: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -542.626300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.626300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.998741 (E_RNA) where: Base-Base interactions energy: -404.833 where: short stacking energy: -154.741 Base-Backbone interact. energy: -0.033 local terms energy: -138.132827 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -50.653 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: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -596.518397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.518397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.629533 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.007 local terms energy: -172.065603 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -587.889461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.889461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.418424 (E_RNA) where: Base-Base interactions energy: -426.262 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.000 local terms energy: -162.155443 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -48.832 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: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -579.661137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.661137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.838007 (E_RNA) where: Base-Base interactions energy: -426.918 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.042 local terms energy: -152.878075 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.177 (S_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: 374 Temperature: 1.050000 Total energy: -566.707238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.707238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.933320 (E_RNA) where: Base-Base interactions energy: -412.231 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.213 local terms energy: -154.489961 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -50.715 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: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -568.016310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.016310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.430677 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.157 local terms energy: -152.261244 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -560.711023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.711023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.135405 (E_RNA) where: Base-Base interactions energy: -406.516 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.004 local terms energy: -154.614864 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -46.980 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: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -539.762309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.762309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.954290 (E_RNA) where: Base-Base interactions energy: -398.056 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.085 local terms energy: -141.813204 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -50.550 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: 374 Temperature: 1.250000 Total energy: -557.876044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.876044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.157593 (E_RNA) where: Base-Base interactions energy: -411.230 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.576 local terms energy: -146.351937 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -49.928 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: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -547.624745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.624745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.897015 (E_RNA) where: Base-Base interactions energy: -406.774 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.001 local terms energy: -141.122441 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -47.208 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: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -467.510949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.510949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.834758 (E_RNA) where: Base-Base interactions energy: -333.586 where: short stacking energy: -126.955 Base-Backbone interact. energy: -0.773 local terms energy: -137.305674 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -592.354496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.354496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.511637 (E_RNA) where: Base-Base interactions energy: -433.838 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.163 local terms energy: -158.510405 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -49.952 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: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -585.351928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.351928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.631243 (E_RNA) where: Base-Base interactions energy: -423.891 where: short stacking energy: -157.603 Base-Backbone interact. energy: -0.001 local terms energy: -161.739048 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -49.637 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: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -582.388437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.388437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.730118 (E_RNA) where: Base-Base interactions energy: -421.755 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.006 local terms energy: -160.969215 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -49.435 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: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -571.898917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.898917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.028892 (E_RNA) where: Base-Base interactions energy: -420.929 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.002 local terms energy: -151.097190 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -569.551826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.551826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.945567 (E_RNA) where: Base-Base interactions energy: -410.270 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.002 local terms energy: -159.673487 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -50.586 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: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -560.914334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.914334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.071182 (E_RNA) where: Base-Base interactions energy: -403.658 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.469 local terms energy: -156.943783 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -50.819 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: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -546.313481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.313481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.559370 (E_RNA) where: Base-Base interactions energy: -398.753 where: short stacking energy: -152.653 Base-Backbone interact. energy: -0.575 local terms energy: -147.231423 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -47.961 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: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -545.576023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.576023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.630238 (E_RNA) where: Base-Base interactions energy: -403.895 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.005 local terms energy: -141.730843 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.054 (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: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -540.060228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.060228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.560844 (E_RNA) where: Base-Base interactions energy: -402.382 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.002 local terms energy: -138.177057 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -473.940929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.940929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.111740 (E_RNA) where: Base-Base interactions energy: -348.410 where: short stacking energy: -125.881 Base-Backbone interact. energy: 1.333 local terms energy: -129.935988 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -591.451058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.451058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.744500 (E_RNA) where: Base-Base interactions energy: -429.571 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.129 local terms energy: -162.045123 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -50.322 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: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -581.982122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.982122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.271069 (E_RNA) where: Base-Base interactions energy: -420.038 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.016 local terms energy: -162.217053 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -51.401 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: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -575.629953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.629953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.947311 (E_RNA) where: Base-Base interactions energy: -413.778 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.044 local terms energy: -162.125324 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -49.216 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: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -574.610074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.610074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.921467 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.001 local terms energy: -155.110930 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -570.091262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.091262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.188586 (E_RNA) where: Base-Base interactions energy: -427.275 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.001 local terms energy: -142.913248 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -564.247762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.247762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.964795 (E_RNA) where: Base-Base interactions energy: -401.544 where: short stacking energy: -156.089 Base-Backbone interact. energy: -0.647 local terms energy: -162.774237 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -51.480 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: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -558.990829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.990829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.598042 (E_RNA) where: Base-Base interactions energy: -410.726 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.001 local terms energy: -148.870453 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.836 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: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -540.127387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.127387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.252167 (E_RNA) where: Base-Base interactions energy: -396.779 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.002 local terms energy: -144.470845 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -48.303 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: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -482.119813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.119813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.793638 (E_RNA) where: Base-Base interactions energy: -352.921 where: short stacking energy: -129.509 Base-Backbone interact. energy: -0.121 local terms energy: -131.751489 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -519.196532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.196532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.598055 (E_RNA) where: Base-Base interactions energy: -385.667 where: short stacking energy: -144.992 Base-Backbone interact. energy: -0.010 local terms energy: -134.780163 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -597.502432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.502432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.541504 (E_RNA) where: Base-Base interactions energy: -436.259 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.001 local terms energy: -161.281240 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -50.507 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: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -595.413355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.413355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.494909 (E_RNA) where: Base-Base interactions energy: -433.130 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.005 local terms energy: -162.360649 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 0.082 (S_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: 377 Temperature: 1.000000 Total energy: -576.338059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.338059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.101337 (E_RNA) where: Base-Base interactions energy: -415.063 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.007 local terms energy: -162.031368 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -574.644684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.644684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.840679 (E_RNA) where: Base-Base interactions energy: -412.199 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.011 local terms energy: -162.631092 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -572.291518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.291518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.502635 (E_RNA) where: Base-Base interactions energy: -421.069 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.003 local terms energy: -151.431386 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.449 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: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -561.439545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.439545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.725463 (E_RNA) where: Base-Base interactions energy: -417.159 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.001 local terms energy: -144.566264 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.129 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: 377 Temperature: 1.200000 Total energy: -545.731590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.731590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.268762 (E_RNA) where: Base-Base interactions energy: -406.244 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.038 local terms energy: -141.159319 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -540.415766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.415766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.940420 (E_RNA) where: Base-Base interactions energy: -398.881 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.002 local terms energy: -142.057473 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -12.410 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -46.734 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: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -449.859373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.859373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.862985 (E_RNA) where: Base-Base interactions energy: -337.532 where: short stacking energy: -121.844 Base-Backbone interact. energy: -0.055 local terms energy: -118.271026 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -532.830203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.830203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.319093 (E_RNA) where: Base-Base interactions energy: -401.261 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.015 local terms energy: -133.156370 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -594.012971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.012971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.200910 (E_RNA) where: Base-Base interactions energy: -430.728 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.002 local terms energy: -163.470954 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.919 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -584.391705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.391705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.913100 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.040 local terms energy: -158.209015 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -49.482 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: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -580.340502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.340502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.568156 (E_RNA) where: Base-Base interactions energy: -426.685 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.003 local terms energy: -154.333627 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -573.486539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.486539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.804524 (E_RNA) where: Base-Base interactions energy: -423.041 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.012 local terms energy: -150.751408 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -49.379 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: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -579.143771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.143771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.730610 (E_RNA) where: Base-Base interactions energy: -411.030 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.000 local terms energy: -168.700191 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -50.173 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: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -557.525517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.525517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.801482 (E_RNA) where: Base-Base interactions energy: -399.164 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.004 local terms energy: -158.633166 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -50.281 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: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -548.336877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.336877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.053312 (E_RNA) where: Base-Base interactions energy: -399.032 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.004 local terms energy: -150.017179 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -49.137 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: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -546.596672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.596672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.030874 (E_RNA) where: Base-Base interactions energy: -404.257 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.589 local terms energy: -142.184845 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -47.135 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: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -528.958272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.958272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.247962 (E_RNA) where: Base-Base interactions energy: -391.150 where: short stacking energy: -140.476 Base-Backbone interact. energy: -0.576 local terms energy: -139.437042 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -451.485836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.485836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.384910 (E_RNA) where: Base-Base interactions energy: -334.207 where: short stacking energy: -118.412 Base-Backbone interact. energy: -0.085 local terms energy: -121.093579 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 3.899 (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: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -597.375936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.375936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.436210 (E_RNA) where: Base-Base interactions energy: -432.063 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.631 local terms energy: -164.742930 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -51.955 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: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -585.417740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.417740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.556557 (E_RNA) where: Base-Base interactions energy: -434.724 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.036 local terms energy: -150.796552 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -584.623491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.623491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.064316 (E_RNA) where: Base-Base interactions energy: -418.477 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.004 local terms energy: -166.583959 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -582.627834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.627834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.768851 (E_RNA) where: Base-Base interactions energy: -427.046 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.001 local terms energy: -155.721839 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -48.481 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: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -569.525429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.525429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.187909 (E_RNA) where: Base-Base interactions energy: -410.187 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.175 local terms energy: -159.862917 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -566.400529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.400529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.931482 (E_RNA) where: Base-Base interactions energy: -411.445 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.001 local terms energy: -155.503961 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -554.994217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.994217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.275856 (E_RNA) where: Base-Base interactions energy: -400.077 where: short stacking energy: -148.831 Base-Backbone interact. energy: -0.002 local terms energy: -155.197536 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -49.174 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: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -543.209639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.209639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.690442 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -150.923 Base-Backbone interact. energy: -0.126 local terms energy: -144.494738 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -49.680 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: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -532.101108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.101108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.639375 (E_RNA) where: Base-Base interactions energy: -400.372 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.003 local terms energy: -132.353281 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -446.910069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.910069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.660015 (E_RNA) where: Base-Base interactions energy: -333.663 where: short stacking energy: -123.630 Base-Backbone interact. energy: 4.792 local terms energy: -120.789523 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -593.207211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.207211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.409119 (E_RNA) where: Base-Base interactions energy: -429.931 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.042 local terms energy: -163.435775 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -574.103887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.103887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.168358 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.005 local terms energy: -151.413272 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.064 (S_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: 380 Temperature: 1.000000 Total energy: -581.930690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.930690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.180482 (E_RNA) where: Base-Base interactions energy: -423.815 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.001 local terms energy: -158.364857 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.545 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -580.226272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.226272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.495480 (E_RNA) where: Base-Base interactions energy: -419.163 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.020 local terms energy: -161.311688 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -50.864 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: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -589.150742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.150742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509106 (E_RNA) where: Base-Base interactions energy: -426.120 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.030 local terms energy: -163.358678 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -51.512 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: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -564.325340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.325340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.710303 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.000 local terms energy: -154.533967 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -553.896093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.896093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.267642 (E_RNA) where: Base-Base interactions energy: -408.364 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.020 local terms energy: -145.883282 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -49.228 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: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -546.511622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.511622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.814054 (E_RNA) where: Base-Base interactions energy: -393.651 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.003 local terms energy: -153.159760 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -50.251 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: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -528.740872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.740872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.440926 (E_RNA) where: Base-Base interactions energy: -383.581 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.002 local terms energy: -145.857595 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -44.291 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: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -431.619106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.619106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.283931 (E_RNA) where: Base-Base interactions energy: -319.629 where: short stacking energy: -111.252 Base-Backbone interact. energy: 1.753 local terms energy: -117.407080 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -34.569 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: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -588.043594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.043594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.134074 (E_RNA) where: Base-Base interactions energy: -421.313 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.001 local terms energy: -166.819956 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -48.591 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: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -583.086576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.086576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.438104 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.248 local terms energy: -164.114053 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -568.803999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.803999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.009056 (E_RNA) where: Base-Base interactions energy: -416.734 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.004 local terms energy: -152.393838 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -567.586806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.586806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.126631 (E_RNA) where: Base-Base interactions energy: -409.426 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.044 local terms energy: -159.412877 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -566.753164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.753164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.102960 (E_RNA) where: Base-Base interactions energy: -418.692 where: short stacking energy: -155.278 Base-Backbone interact. energy: -0.011 local terms energy: -148.399890 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -51.037 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: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -559.016812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.016812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.325033 (E_RNA) where: Base-Base interactions energy: -405.277 where: short stacking energy: -151.358 Base-Backbone interact. energy: -0.001 local terms energy: -154.046736 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -547.615749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.615749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.287327 (E_RNA) where: Base-Base interactions energy: -401.282 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.002 local terms energy: -147.002647 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -50.690 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: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -540.882765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.882765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.131779 (E_RNA) where: Base-Base interactions energy: -402.108 where: short stacking energy: -147.559 Base-Backbone interact. energy: -0.002 local terms energy: -139.022220 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -47.534 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: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -530.410221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.410221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.769314 (E_RNA) where: Base-Base interactions energy: -392.292 where: short stacking energy: -144.680 Base-Backbone interact. energy: -0.001 local terms energy: -138.476504 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.115 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: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -425.506714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.506714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.997688 (E_RNA) where: Base-Base interactions energy: -314.201 where: short stacking energy: -116.449 Base-Backbone interact. energy: -0.465 local terms energy: -115.332247 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -595.914270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.914270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.069368 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.018 local terms energy: -162.355170 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -583.622610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.622610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.957397 (E_RNA) where: Base-Base interactions energy: -419.807 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.001 local terms energy: -164.149788 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.812 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: 382 Temperature: 1.000000 Total energy: -575.533157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.533157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.733346 (E_RNA) where: Base-Base interactions energy: -416.779 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.002 local terms energy: -158.952488 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -51.889 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: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -557.264383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.264383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.368662 (E_RNA) where: Base-Base interactions energy: -404.835 where: short stacking energy: -153.227 Base-Backbone interact. energy: -0.009 local terms energy: -152.525506 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -50.065 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: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -570.317090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.317090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.763013 (E_RNA) where: Base-Base interactions energy: -420.525 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.003 local terms energy: -150.235323 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -556.022026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.022026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.891775 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.021 local terms energy: -153.360774 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -48.741 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: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -548.547300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.547300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.751220 (E_RNA) where: Base-Base interactions energy: -405.098 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.008 local terms energy: -143.645545 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -48.054 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: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -532.843318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.843318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.615380 (E_RNA) where: Base-Base interactions energy: -399.108 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.001 local terms energy: -134.507047 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -48.686 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: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -535.144934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.144934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.494493 (E_RNA) where: Base-Base interactions energy: -390.544 where: short stacking energy: -149.003 Base-Backbone interact. energy: -0.007 local terms energy: -144.943982 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -49.415 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: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -424.203873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.203873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.494717 (E_RNA) where: Base-Base interactions energy: -307.993 where: short stacking energy: -114.151 Base-Backbone interact. energy: 0.951 local terms energy: -121.452132 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 4.291 (S_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: 383 Temperature: 0.900000 Total energy: -592.428480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.428480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.743978 (E_RNA) where: Base-Base interactions energy: -431.497 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.043 local terms energy: -161.203946 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -53.299 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -582.458404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.458404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.773558 (E_RNA) where: Base-Base interactions energy: -415.121 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.002 local terms energy: -167.650459 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -49.289 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: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -580.770498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.770498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.863181 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.006 local terms energy: -159.351637 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -573.844247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.844247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.133386 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.004 local terms energy: -157.765126 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -48.673 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: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -554.529149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.529149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.215762 (E_RNA) where: Base-Base interactions energy: -409.885 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.002 local terms energy: -145.328251 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -47.675 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: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -554.197699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.197699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.463522 (E_RNA) where: Base-Base interactions energy: -413.297 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.010 local terms energy: -141.595005 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -560.420567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.420567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.491720 (E_RNA) where: Base-Base interactions energy: -406.815 where: short stacking energy: -152.756 Base-Backbone interact. energy: -0.001 local terms energy: -153.858508 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -554.636293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.636293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.321919 (E_RNA) where: Base-Base interactions energy: -397.424 where: short stacking energy: -150.452 Base-Backbone interact. energy: -0.002 local terms energy: -157.896702 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -48.974 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: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -524.162207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.162207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.530782 (E_RNA) where: Base-Base interactions energy: -391.103 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.006 local terms energy: -133.421218 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -46.657 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: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -463.673369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.673369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.578773 (E_RNA) where: Base-Base interactions energy: -337.998 where: short stacking energy: -126.955 Base-Backbone interact. energy: 2.883 local terms energy: -134.464351 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -36.362 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: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -595.746854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.746854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.869833 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.004 local terms energy: -163.412276 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -584.659823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.659823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.768941 (E_RNA) where: Base-Base interactions energy: -427.531 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.044 local terms energy: -157.194139 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.109 (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: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -583.358551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.358551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.606339 (E_RNA) where: Base-Base interactions energy: -427.063 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.042 local terms energy: -156.501909 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -49.851 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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -575.831782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.831782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.973718 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.001 local terms energy: -164.708969 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -51.299 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: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -554.627839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.627839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.041637 (E_RNA) where: Base-Base interactions energy: -404.259 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.020 local terms energy: -151.169291 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -556.850134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.850134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.118934 (E_RNA) where: Base-Base interactions energy: -402.345 where: short stacking energy: -152.770 Base-Backbone interact. energy: -0.005 local terms energy: -154.768832 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -550.525388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.525388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.119911 (E_RNA) where: Base-Base interactions energy: -405.791 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.009 local terms energy: -145.319248 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -51.688 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: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -535.800379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.800379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.849442 (E_RNA) where: Base-Base interactions energy: -396.192 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.001 local terms energy: -140.656175 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -47.505 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: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -521.974057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.974057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.539029 (E_RNA) where: Base-Base interactions energy: -406.826 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.044 local terms energy: -117.171693 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -8.846 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -439.527984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.527984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.482489 (E_RNA) where: Base-Base interactions energy: -318.650 where: short stacking energy: -118.335 Base-Backbone interact. energy: -2.065 local terms energy: -123.767505 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -587.084021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.084021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.320770 (E_RNA) where: Base-Base interactions energy: -419.962 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.000 local terms energy: -167.358153 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -50.570 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: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -578.473473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.473473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.715322 (E_RNA) where: Base-Base interactions energy: -420.530 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.636 local terms energy: -157.548892 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -49.851 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: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -582.480635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.480635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.638348 (E_RNA) where: Base-Base interactions energy: -419.167 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.000 local terms energy: -163.471286 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -49.064 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: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -572.411488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.411488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.509485 (E_RNA) where: Base-Base interactions energy: -411.338 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.000 local terms energy: -161.171179 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -566.390770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.390770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.056904 (E_RNA) where: Base-Base interactions energy: -409.490 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.001 local terms energy: -157.565719 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -561.358954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.358954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.957580 (E_RNA) where: Base-Base interactions energy: -407.486 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.244 local terms energy: -154.227746 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.222 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: 385 Temperature: 1.200000 Total energy: -548.535342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.535342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.887384 (E_RNA) where: Base-Base interactions energy: -401.872 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.003 local terms energy: -147.012281 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -50.073 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: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -538.962269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.962269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.495467 (E_RNA) where: Base-Base interactions energy: -389.825 where: short stacking energy: -146.340 Base-Backbone interact. energy: -0.040 local terms energy: -149.630330 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -48.931 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: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -529.137588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.137588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.390535 (E_RNA) where: Base-Base interactions energy: -393.618 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.004 local terms energy: -138.296115 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -442.951593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.951593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.244403 (E_RNA) where: Base-Base interactions energy: -335.680 where: short stacking energy: -116.256 Base-Backbone interact. energy: 1.316 local terms energy: -109.880219 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -34.048 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: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -592.704219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.704219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.294476 (E_RNA) where: Base-Base interactions energy: -424.727 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.011 local terms energy: -168.556199 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -51.806 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: 386 Temperature: 0.950000 Total energy: -591.666022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.666022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.824966 (E_RNA) where: Base-Base interactions energy: -427.682 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.004 local terms energy: -164.138803 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -51.294 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: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -582.050493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.050493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.263714 (E_RNA) where: Base-Base interactions energy: -425.647 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.000 local terms energy: -156.615961 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -565.017281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.017281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.605921 (E_RNA) where: Base-Base interactions energy: -411.912 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.007 local terms energy: -153.687115 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -50.689 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: 386 Temperature: 1.100000 Total energy: -565.801515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.801515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.283246 (E_RNA) where: Base-Base interactions energy: -401.824 where: short stacking energy: -153.173 Base-Backbone interact. energy: -0.006 local terms energy: -164.452872 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -48.862 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: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -557.841975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.841975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.168541 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -153.081 Base-Backbone interact. energy: -0.001 local terms energy: -157.451487 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -562.001160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.001160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.345133 (E_RNA) where: Base-Base interactions energy: -405.852 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.011 local terms energy: -156.482439 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -51.320 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: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -542.118293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.118293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.951593 (E_RNA) where: Base-Base interactions energy: -401.863 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.001 local terms energy: -141.582085 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -520.131908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.131908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.794469 (E_RNA) where: Base-Base interactions energy: -386.955 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.167 local terms energy: -135.045213 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -438.647444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.647444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.832975 (E_RNA) where: Base-Base interactions energy: -327.725 where: short stacking energy: -119.927 Base-Backbone interact. energy: 2.610 local terms energy: -121.718119 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: 8.186 (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: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -595.566433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.566433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.189637 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.001 local terms energy: -170.528091 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -52.431 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: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -581.892571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.892571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.123206 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.000 local terms energy: -157.433797 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -51.649 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -580.078743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.078743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.275166 (E_RNA) where: Base-Base interactions energy: -419.913 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.001 local terms energy: -160.361703 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.318 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: 387 Temperature: 1.050000 Total energy: -569.303394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.303394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.401787 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.001 local terms energy: -153.141034 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -563.300916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.300916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.559198 (E_RNA) where: Base-Base interactions energy: -416.228 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.001 local terms energy: -148.189700 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -563.633528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.633528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.981448 (E_RNA) where: Base-Base interactions energy: -416.928 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.414 local terms energy: -146.639689 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -49.928 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: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -560.564490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.564490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.221922 (E_RNA) where: Base-Base interactions energy: -409.143 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.007 local terms energy: -152.071784 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -51.126 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: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -538.486380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.486380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834176 (E_RNA) where: Base-Base interactions energy: -399.328 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.132 local terms energy: -139.374664 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -45.590 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: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -524.824630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.824630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.038225 (E_RNA) where: Base-Base interactions energy: -398.037 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.021 local terms energy: -126.993954 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -460.820377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.820377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.338890 (E_RNA) where: Base-Base interactions energy: -331.564 where: short stacking energy: -126.439 Base-Backbone interact. energy: -0.234 local terms energy: -132.540977 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -581.414414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.414414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.619974 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.014 local terms energy: -154.595167 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -581.864063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.864063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.225745 (E_RNA) where: Base-Base interactions energy: -425.463 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.007 local terms energy: -156.756013 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -50.172 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: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -572.957622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.957622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.352268 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.002 local terms energy: -150.607155 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -574.694940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.694940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.290194 (E_RNA) where: Base-Base interactions energy: -420.117 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.002 local terms energy: -155.171668 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -51.695 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: 388 Temperature: 1.100000 Total energy: -568.243030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.243030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.637150 (E_RNA) where: Base-Base interactions energy: -413.749 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.027 local terms energy: -154.860992 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -48.996 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: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -551.328466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.328466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.704836 (E_RNA) where: Base-Base interactions energy: -401.709 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.001 local terms energy: -149.994835 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -552.843047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.843047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.671065 (E_RNA) where: Base-Base interactions energy: -401.375 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.001 local terms energy: -153.852368 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -540.660949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.660949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.316413 (E_RNA) where: Base-Base interactions energy: -383.581 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.240 local terms energy: -157.495116 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -48.991 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: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -520.553142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.553142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.937656 (E_RNA) where: Base-Base interactions energy: -389.278 where: short stacking energy: -151.531 Base-Backbone interact. energy: -0.002 local terms energy: -132.713863 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -449.260332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.260332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.717849 (E_RNA) where: Base-Base interactions energy: -330.106 where: short stacking energy: -124.503 Base-Backbone interact. energy: -0.083 local terms energy: -125.529454 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 6.458 (S_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: 389 Temperature: 0.900000 Total energy: -585.063895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.063895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.123411 (E_RNA) where: Base-Base interactions energy: -432.864 where: short stacking energy: -172.462 Base-Backbone interact. energy: -0.031 local terms energy: -152.227570 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -48.444 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: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -583.393341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.393341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.676225 (E_RNA) where: Base-Base interactions energy: -424.201 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.002 local terms energy: -159.473443 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -49.592 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: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -576.480643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.480643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.738180 (E_RNA) where: Base-Base interactions energy: -415.277 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.003 local terms energy: -161.458425 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -47.104 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: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -575.658543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.658543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.963125 (E_RNA) where: Base-Base interactions energy: -424.472 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.002 local terms energy: -151.488866 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -570.304750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.304750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.534581 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.002 local terms energy: -149.886263 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -48.972 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: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -556.782999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.782999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.193673 (E_RNA) where: Base-Base interactions energy: -413.308 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.011 local terms energy: -143.924094 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -553.907998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.907998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.207438 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -155.144 Base-Backbone interact. energy: -0.001 local terms energy: -142.235863 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -48.791 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: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -533.964381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.964381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.302916 (E_RNA) where: Base-Base interactions energy: -400.927 where: short stacking energy: -152.741 Base-Backbone interact. energy: -0.074 local terms energy: -133.301513 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -46.566 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: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -535.984623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.984623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.328020 (E_RNA) where: Base-Base interactions energy: -396.052 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.042 local terms energy: -140.233737 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -46.465 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: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -463.422625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.422625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.405364 (E_RNA) where: Base-Base interactions energy: -330.556 where: short stacking energy: -124.159 Base-Backbone interact. energy: -0.300 local terms energy: -135.549201 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 2.983 (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: 390 Temperature: 0.900000 Total energy: -587.077175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.077175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.301046 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.002 local terms energy: -163.184179 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -50.342 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: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -586.499079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.499079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.728107 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.003 local terms energy: -157.211496 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -48.376 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: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -579.957907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.957907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.301020 (E_RNA) where: Base-Base interactions energy: -424.012 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.003 local terms energy: -156.286602 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.412 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: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -563.318230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.318230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.626926 (E_RNA) where: Base-Base interactions energy: -410.912 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.028 local terms energy: -152.686406 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -49.919 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: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -563.725290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.725290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.970969 (E_RNA) where: Base-Base interactions energy: -414.535 where: short stacking energy: -158.165 Base-Backbone interact. energy: -0.064 local terms energy: -152.801040 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -565.717714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.717714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.397986 (E_RNA) where: Base-Base interactions energy: -415.242 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.009 local terms energy: -151.196644 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -528.622221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.622221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.360342 (E_RNA) where: Base-Base interactions energy: -392.174 where: short stacking energy: -147.780 Base-Backbone interact. energy: -0.300 local terms energy: -136.886560 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -42.941 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: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -547.176379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.176379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.926017 (E_RNA) where: Base-Base interactions energy: -406.263 where: short stacking energy: -150.961 Base-Backbone interact. energy: -0.125 local terms energy: -141.538277 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -48.320 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: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -537.059928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.059928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.538406 (E_RNA) where: Base-Base interactions energy: -401.537 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.258 local terms energy: -135.744058 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -49.221 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: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -479.222633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.222633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.252130 (E_RNA) where: Base-Base interactions energy: -360.874 where: short stacking energy: -130.268 Base-Backbone interact. energy: 1.240 local terms energy: -121.876344 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -581.523324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.523324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.828020 (E_RNA) where: Base-Base interactions energy: -423.784 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.002 local terms energy: -158.042108 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -584.808756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.808756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.987306 (E_RNA) where: Base-Base interactions energy: -421.089 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.003 local terms energy: -163.895299 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -576.568431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.568431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.071695 (E_RNA) where: Base-Base interactions energy: -421.019 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.001 local terms energy: -156.052044 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -567.874853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.874853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.239949 (E_RNA) where: Base-Base interactions energy: -413.777 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.644 local terms energy: -154.022316 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -569.005853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.005853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.367570 (E_RNA) where: Base-Base interactions energy: -414.086 where: short stacking energy: -158.125 Base-Backbone interact. energy: 0.440 local terms energy: -155.721233 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -560.721110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.721110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.784598 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.003 local terms energy: -155.813682 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -533.477424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.477424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.901988 (E_RNA) where: Base-Base interactions energy: -398.221 where: short stacking energy: -150.637 Base-Backbone interact. energy: 2.062 local terms energy: -137.742768 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -48.319 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: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -547.324459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.324459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.739009 (E_RNA) where: Base-Base interactions energy: -407.777 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.001 local terms energy: -139.961027 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -50.543 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: 391 Temperature: 1.300000 Total energy: -520.514762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.514762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.277704 (E_RNA) where: Base-Base interactions energy: -385.690 where: short stacking energy: -139.094 Base-Backbone interact. energy: 0.824 local terms energy: -136.412083 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -46.669 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: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -467.672267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.672267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.817406 (E_RNA) where: Base-Base interactions energy: -364.432 where: short stacking energy: -127.038 Base-Backbone interact. energy: -0.766 local terms energy: -108.186878 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -587.952304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.952304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.142953 (E_RNA) where: Base-Base interactions energy: -431.321 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.000 local terms energy: -156.821423 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -50.921 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: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -584.302770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.302770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.615629 (E_RNA) where: Base-Base interactions energy: -421.000 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.003 local terms energy: -163.612548 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.058 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -576.741032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.741032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.028019 (E_RNA) where: Base-Base interactions energy: -422.421 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.001 local terms energy: -156.491282 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -568.735039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.735039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.896961 (E_RNA) where: Base-Base interactions energy: -418.998 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.024 local terms energy: -149.874682 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -52.645 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: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -564.294811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.600563 (E_RNA) where: Base-Base interactions energy: -413.957 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.001 local terms energy: -150.642793 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -49.848 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: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -564.551735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.551735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.205397 (E_RNA) where: Base-Base interactions energy: -411.364 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.003 local terms energy: -153.838322 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -49.563 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: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -540.744800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.744800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.048743 (E_RNA) where: Base-Base interactions energy: -397.504 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.003 local terms energy: -143.541954 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -46.442 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: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -542.170191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.170191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.447704 (E_RNA) where: Base-Base interactions energy: -398.302 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.002 local terms energy: -144.143784 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -49.663 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: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -533.639962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.639962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.173914 (E_RNA) where: Base-Base interactions energy: -385.501 where: short stacking energy: -146.778 Base-Backbone interact. energy: 0.071 local terms energy: -148.743338 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -49.475 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: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -469.282830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.282830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.770607 (E_RNA) where: Base-Base interactions energy: -354.115 where: short stacking energy: -125.662 Base-Backbone interact. energy: 1.561 local terms energy: -120.216950 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -587.023819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.023819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.099433 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.000 local terms energy: -157.398165 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -582.414968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.414968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.595921 (E_RNA) where: Base-Base interactions energy: -420.361 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.580 local terms energy: -161.771240 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -578.446412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.446412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.820362 (E_RNA) where: Base-Base interactions energy: -424.692 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.212 local terms energy: -153.916157 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -50.058 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: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -572.752305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.752305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.885693 (E_RNA) where: Base-Base interactions energy: -417.502 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.005 local terms energy: -155.378517 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -52.082 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: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -565.558172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.558172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.244276 (E_RNA) where: Base-Base interactions energy: -409.104 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.042 local terms energy: -157.098640 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -49.270 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: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -547.931899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.931899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.461445 (E_RNA) where: Base-Base interactions energy: -400.407 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.006 local terms energy: -148.048744 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -48.538 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: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -553.983320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.983320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.929780 (E_RNA) where: Base-Base interactions energy: -411.931 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.002 local terms energy: -142.995914 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -48.843 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: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -536.888297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.888297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.555257 (E_RNA) where: Base-Base interactions energy: -397.570 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.328 local terms energy: -139.657128 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -47.868 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: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -538.069519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.069519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.280422 (E_RNA) where: Base-Base interactions energy: -390.453 where: short stacking energy: -145.600 Base-Backbone interact. energy: -0.001 local terms energy: -147.826336 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -49.081 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: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -465.608390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.608390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.735093 (E_RNA) where: Base-Base interactions energy: -330.470 where: short stacking energy: -118.027 Base-Backbone interact. energy: -0.063 local terms energy: -139.612884 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -590.407402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.407402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.576710 (E_RNA) where: Base-Base interactions energy: -419.336 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.069 local terms energy: -171.203119 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -577.392725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.392725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.774265 (E_RNA) where: Base-Base interactions energy: -415.308 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.042 local terms energy: -162.424982 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -48.443 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -575.500812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.500812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.797534 (E_RNA) where: Base-Base interactions energy: -416.702 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.588 local terms energy: -158.507543 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -49.521 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: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -575.496338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.496338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.673019 (E_RNA) where: Base-Base interactions energy: -418.679 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.003 local terms energy: -156.991230 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -570.218605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.218605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.530703 (E_RNA) where: Base-Base interactions energy: -416.425 where: short stacking energy: -158.086 Base-Backbone interact. energy: 0.590 local terms energy: -154.695946 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -50.246 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: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -567.740614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.740614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.979447 (E_RNA) where: Base-Base interactions energy: -417.037 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.296 local terms energy: -150.645726 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -47.178 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: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -524.803948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.803948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.150470 (E_RNA) where: Base-Base interactions energy: -385.530 where: short stacking energy: -145.190 Base-Backbone interact. energy: -0.529 local terms energy: -141.783395 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -534.213032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.213032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.044595 (E_RNA) where: Base-Base interactions energy: -388.341 where: short stacking energy: -146.557 Base-Backbone interact. energy: -0.003 local terms energy: -146.699737 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -45.927 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: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -537.822617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.822617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.056577 (E_RNA) where: Base-Base interactions energy: -398.976 where: short stacking energy: -145.289 Base-Backbone interact. energy: -0.003 local terms energy: -139.077294 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -45.104 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: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -450.503636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.503636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.604303 (E_RNA) where: Base-Base interactions energy: -334.013 where: short stacking energy: -121.559 Base-Backbone interact. energy: -0.458 local terms energy: -122.133581 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -595.736588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.878353 (E_RNA) where: Base-Base interactions energy: -425.974 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.176 local terms energy: -169.945555 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -579.335498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.335498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.710803 (E_RNA) where: Base-Base interactions energy: -422.135 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.018 local terms energy: -157.659049 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -572.159649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.159649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.419328 (E_RNA) where: Base-Base interactions energy: -419.488 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.001 local terms energy: -152.930450 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -47.667 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: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -577.459624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.459624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.685242 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.082 local terms energy: -161.160847 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.894 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: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -565.861026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.861026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.945114 (E_RNA) where: Base-Base interactions energy: -421.052 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.001 local terms energy: -144.891825 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -50.645 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: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -554.768648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.768648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.243028 (E_RNA) where: Base-Base interactions energy: -408.355 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.006 local terms energy: -146.881515 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -48.533 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: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -542.244342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.244342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.573683 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -146.354 Base-Backbone interact. energy: -0.008 local terms energy: -139.776064 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -47.669 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: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -548.976020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.976020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.204129 (E_RNA) where: Base-Base interactions energy: -392.892 where: short stacking energy: -148.273 Base-Backbone interact. energy: 0.224 local terms energy: -156.871301 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -545.633169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.633169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.177799 (E_RNA) where: Base-Base interactions energy: -400.701 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.006 local terms energy: -145.471259 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -47.644 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: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -459.914255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.914255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.443593 (E_RNA) where: Base-Base interactions energy: -339.215 where: short stacking energy: -123.353 Base-Backbone interact. energy: -0.535 local terms energy: -122.694228 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -589.137305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.137305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.480873 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.003 local terms energy: -161.426531 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -49.882 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: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -589.796667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.796667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.431333 (E_RNA) where: Base-Base interactions energy: -423.122 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.217 local terms energy: -167.810955 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -589.815701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.815701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.147644 (E_RNA) where: Base-Base interactions energy: -426.723 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.000 local terms energy: -163.424428 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.839 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: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -575.547081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.547081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.966433 (E_RNA) where: Base-Base interactions energy: -418.141 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.003 local terms energy: -157.822558 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -49.879 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: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -567.338695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.338695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.756299 (E_RNA) where: Base-Base interactions energy: -416.469 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.006 local terms energy: -151.281495 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -48.117 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: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -554.584847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.584847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.137807 (E_RNA) where: Base-Base interactions energy: -411.267 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.015 local terms energy: -143.944625 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -556.140656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.140656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.300435 (E_RNA) where: Base-Base interactions energy: -401.224 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.332 local terms energy: -155.744813 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -524.626570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.626570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.222610 (E_RNA) where: Base-Base interactions energy: -381.883 where: short stacking energy: -142.013 Base-Backbone interact. energy: -0.077 local terms energy: -144.102142 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -542.692725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.692725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.353621 (E_RNA) where: Base-Base interactions energy: -403.838 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.013 local terms energy: -139.502583 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -49.839 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: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -469.409687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.409687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.983604 (E_RNA) where: Base-Base interactions energy: -351.212 where: short stacking energy: -132.742 Base-Backbone interact. energy: 2.972 local terms energy: -126.743973 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -596.132083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.132083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.244526 (E_RNA) where: Base-Base interactions energy: -428.821 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.159 local terms energy: -168.786787 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -582.476931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.476931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.828982 (E_RNA) where: Base-Base interactions energy: -425.452 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.001 local terms energy: -157.376352 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -584.858573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.858573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.964359 (E_RNA) where: Base-Base interactions energy: -422.929 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.007 local terms energy: -162.028653 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -570.568135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.568135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.360662 (E_RNA) where: Base-Base interactions energy: -416.898 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.010 local terms energy: -154.452898 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -49.087 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: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -573.614519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.614519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.826028 (E_RNA) where: Base-Base interactions energy: -419.430 where: short stacking energy: -161.717 Base-Backbone interact. energy: 0.601 local terms energy: -154.997640 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -51.885 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: 397 Temperature: 1.150000 Total energy: -555.641283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.641283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.757596 (E_RNA) where: Base-Base interactions energy: -399.973 where: short stacking energy: -153.549 Base-Backbone interact. energy: -0.631 local terms energy: -155.154201 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -48.028 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: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -552.099641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.099641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.422576 (E_RNA) where: Base-Base interactions energy: -402.429 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.044 local terms energy: -149.949520 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -46.421 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: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -550.320214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.320214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.711832 (E_RNA) where: Base-Base interactions energy: -407.597 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.002 local terms energy: -143.112066 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -48.974 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: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -540.436345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.436345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.882231 (E_RNA) where: Base-Base interactions energy: -402.495 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.032 local terms energy: -139.803519 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -480.389399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.389399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.815960 (E_RNA) where: Base-Base interactions energy: -364.477 where: short stacking energy: -138.422 Base-Backbone interact. energy: 5.014 local terms energy: -122.353429 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -40.017 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: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -594.482389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.482389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.629018 (E_RNA) where: Base-Base interactions energy: -428.419 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.001 local terms energy: -166.209956 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -48.575 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: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -580.469730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.469730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.651177 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.001 local terms energy: -154.648498 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -580.635030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.635030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.183419 (E_RNA) where: Base-Base interactions energy: -419.291 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.004 local terms energy: -161.888680 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -52.411 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: 398 Temperature: 1.050000 Total energy: -573.871073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.871073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.358319 (E_RNA) where: Base-Base interactions energy: -411.392 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.412 local terms energy: -162.554104 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -50.737 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -561.265032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.265032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.544938 (E_RNA) where: Base-Base interactions energy: -408.463 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.013 local terms energy: -153.610829 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -551.605001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.605001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.927577 (E_RNA) where: Base-Base interactions energy: -406.622 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.014 local terms energy: -145.291581 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -49.378 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: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -550.034649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.034649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.476024 (E_RNA) where: Base-Base interactions energy: -404.810 where: short stacking energy: -146.678 Base-Backbone interact. energy: -0.003 local terms energy: -145.662532 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -539.373661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.373661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.575240 (E_RNA) where: Base-Base interactions energy: -396.825 where: short stacking energy: -148.968 Base-Backbone interact. energy: -0.032 local terms energy: -142.718168 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -533.912905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.912905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.357293 (E_RNA) where: Base-Base interactions energy: -396.519 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.183 local terms energy: -138.655287 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -49.883 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: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -486.096714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.096714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.403022 (E_RNA) where: Base-Base interactions energy: -352.461 where: short stacking energy: -134.659 Base-Backbone interact. energy: 0.027 local terms energy: -136.968708 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -606.188877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.188877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.409350 (E_RNA) where: Base-Base interactions energy: -435.673 where: short stacking energy: -175.151 Base-Backbone interact. energy: -0.044 local terms energy: -170.692497 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -52.007 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: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -584.002233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.002233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.377105 (E_RNA) where: Base-Base interactions energy: -424.415 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.001 local terms energy: -159.960380 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -51.802 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: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -576.682042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.682042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.818665 (E_RNA) where: Base-Base interactions energy: -413.944 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.280 local terms energy: -163.391423 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -570.911851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.911851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.081340 (E_RNA) where: Base-Base interactions energy: -417.596 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.002 local terms energy: -153.483026 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -566.098946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.098946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.427731 (E_RNA) where: Base-Base interactions energy: -412.960 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.001 local terms energy: -154.481040 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -556.549862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.549862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.701948 (E_RNA) where: Base-Base interactions energy: -415.513 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.004 local terms energy: -141.184840 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -50.280 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: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -566.095385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.095385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.360927 (E_RNA) where: Base-Base interactions energy: -415.215 where: short stacking energy: -157.454 Base-Backbone interact. energy: -0.001 local terms energy: -151.144176 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -545.275478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.275478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.483101 (E_RNA) where: Base-Base interactions energy: -394.824 where: short stacking energy: -146.856 Base-Backbone interact. energy: 1.162 local terms energy: -151.821432 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.310 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -524.229413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.229413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.767821 (E_RNA) where: Base-Base interactions energy: -391.741 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.006 local terms energy: -133.020974 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -47.158 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: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -495.107426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.107426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.188900 (E_RNA) where: Base-Base interactions energy: -368.759 where: short stacking energy: -131.919 Base-Backbone interact. energy: -0.002 local terms energy: -127.427763 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -38.772 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: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -587.113030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.113030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.189997 (E_RNA) where: Base-Base interactions energy: -422.996 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.001 local terms energy: -164.193645 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.077 (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: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -597.208403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.208403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.319486 (E_RNA) where: Base-Base interactions energy: -429.657 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.001 local terms energy: -167.661127 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -576.856088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.856088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.990796 (E_RNA) where: Base-Base interactions energy: -420.226 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.244 local terms energy: -156.520540 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -571.617515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.617515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.788327 (E_RNA) where: Base-Base interactions energy: -420.169 where: short stacking energy: -156.522 Base-Backbone interact. energy: 0.240 local terms energy: -151.859963 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -46.911 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: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -570.692834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.692834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.657776 (E_RNA) where: Base-Base interactions energy: -411.351 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.002 local terms energy: -160.304638 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -50.783 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: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -561.064333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.064333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.532737 (E_RNA) where: Base-Base interactions energy: -413.852 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.002 local terms energy: -148.663946 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -546.060717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.060717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.608967 (E_RNA) where: Base-Base interactions energy: -395.790 where: short stacking energy: -147.029 Base-Backbone interact. energy: -0.033 local terms energy: -150.785996 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -49.689 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: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -544.155453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.155453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.804502 (E_RNA) where: Base-Base interactions energy: -407.938 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.004 local terms energy: -136.862862 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -46.653 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: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -483.233071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.233071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.660258 (E_RNA) where: Base-Base interactions energy: -354.169 where: short stacking energy: -128.764 Base-Backbone interact. energy: -0.481 local terms energy: -133.010289 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 4.427 (S_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: 400 Temperature: 1.350000 Total energy: -514.566981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.566981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.841669 (E_RNA) where: Base-Base interactions energy: -371.545 where: short stacking energy: -127.028 Base-Backbone interact. energy: -0.165 local terms energy: -143.131786 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -45.858 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: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -590.464283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.464283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.679244 (E_RNA) where: Base-Base interactions energy: -427.703 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.043 local terms energy: -162.933340 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -48.383 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: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -583.803049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.803049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.002624 (E_RNA) where: Base-Base interactions energy: -415.409 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.000 local terms energy: -168.593542 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -51.348 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: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -573.250471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.250471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.341017 (E_RNA) where: Base-Base interactions energy: -410.988 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.002 local terms energy: -162.351655 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.091 (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: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -575.390333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.390333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.507645 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.004 local terms energy: -153.434636 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.117 (S_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: 401 Temperature: 1.100000 Total energy: -568.001741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.001741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.374962 (E_RNA) where: Base-Base interactions energy: -415.468 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.002 local terms energy: -152.905605 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -569.387298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.387298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.890030 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.007 local terms energy: -153.299485 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -550.696792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.696792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.872433 (E_RNA) where: Base-Base interactions energy: -405.270 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.002 local terms energy: -145.600533 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.176 (S_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: 401 Temperature: 1.250000 Total energy: -543.278563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.278563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.782531 (E_RNA) where: Base-Base interactions energy: -388.250 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.021 local terms energy: -155.511499 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -47.054 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: 401 Temperature: 1.300000 Total energy: -466.908732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.908732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.747525 (E_RNA) where: Base-Base interactions energy: -354.023 where: short stacking energy: -129.671 Base-Backbone interact. energy: 3.245 local terms energy: -121.969223 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -527.638736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.638736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.083007 (E_RNA) where: Base-Base interactions energy: -389.922 where: short stacking energy: -148.976 Base-Backbone interact. energy: -0.017 local terms energy: -138.144053 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -47.611 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: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -590.741599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.741599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.799067 (E_RNA) where: Base-Base interactions energy: -421.881 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.000 local terms energy: -168.917957 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.057 (S_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: 402 Temperature: 0.950000 Total energy: -590.613930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.613930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.923179 (E_RNA) where: Base-Base interactions energy: -429.980 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.001 local terms energy: -160.942721 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -50.451 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: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -589.535566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.535566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.947099 (E_RNA) where: Base-Base interactions energy: -425.494 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.002 local terms energy: -164.451738 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -52.066 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: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -569.171287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.171287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.413942 (E_RNA) where: Base-Base interactions energy: -418.394 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.001 local terms energy: -151.018496 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -49.102 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: 402 Temperature: 1.100000 Total energy: -566.458238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.458238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.692276 (E_RNA) where: Base-Base interactions energy: -415.954 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.001 local terms energy: -150.737033 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -557.510341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.510341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.355613 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.067 local terms energy: -150.631647 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -49.126 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: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -569.643300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.643300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.912734 (E_RNA) where: Base-Base interactions energy: -419.803 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.001 local terms energy: -150.108288 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -49.964 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: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -543.770079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.770079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.154489 (E_RNA) where: Base-Base interactions energy: -408.095 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.002 local terms energy: -136.057932 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -49.372 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: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -527.022257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.022257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.570452 (E_RNA) where: Base-Base interactions energy: -388.095 where: short stacking energy: -147.660 Base-Backbone interact. energy: -0.010 local terms energy: -139.465574 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -46.091 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -461.951775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.951775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.078664 (E_RNA) where: Base-Base interactions energy: -335.643 where: short stacking energy: -121.201 Base-Backbone interact. energy: 1.176 local terms energy: -130.117024 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -594.113047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.113047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.200928 (E_RNA) where: Base-Base interactions energy: -434.277 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.002 local terms energy: -159.922399 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -49.414 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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -590.043116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.043116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.229593 (E_RNA) where: Base-Base interactions energy: -424.586 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.077 local terms energy: -165.567560 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -50.739 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: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -574.624394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.624394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.066046 (E_RNA) where: Base-Base interactions energy: -416.660 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.001 local terms energy: -158.404850 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -49.000 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: 403 Temperature: 1.050000 Total energy: -564.427155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.427155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.821878 (E_RNA) where: Base-Base interactions energy: -407.481 where: short stacking energy: -155.908 Base-Backbone interact. energy: -0.001 local terms energy: -157.340034 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -51.693 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: 403 Temperature: 1.100000 Total energy: -560.837509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.837509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.335412 (E_RNA) where: Base-Base interactions energy: -414.647 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.001 local terms energy: -146.687160 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -554.630616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.630616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.853146 (E_RNA) where: Base-Base interactions energy: -409.691 where: short stacking energy: -147.345 Base-Backbone interact. energy: -0.001 local terms energy: -145.161666 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -48.637 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: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -546.225436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.225436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.700453 (E_RNA) where: Base-Base interactions energy: -404.785 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.076 local terms energy: -141.839416 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -47.997 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: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -548.772626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.772626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.057758 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -151.087 Base-Backbone interact. energy: -0.000 local terms energy: -149.642830 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.143 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: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -533.380281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.380281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.322782 (E_RNA) where: Base-Base interactions energy: -385.116 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.006 local terms energy: -149.200755 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -52.443 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: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -466.076597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.076597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.996512 (E_RNA) where: Base-Base interactions energy: -348.742 where: short stacking energy: -128.409 Base-Backbone interact. energy: -0.070 local terms energy: -123.036223 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -589.902696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.902696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.095964 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.284 local terms energy: -158.659947 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.930 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: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -584.287760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.287760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.908148 (E_RNA) where: Base-Base interactions energy: -425.360 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.001 local terms energy: -159.547347 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -570.193352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.193352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.927442 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.009 local terms energy: -154.476318 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -49.387 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: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -575.114243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.114243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.430877 (E_RNA) where: Base-Base interactions energy: -423.751 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.003 local terms energy: -151.676744 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -48.542 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: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -570.898833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.898833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.130450 (E_RNA) where: Base-Base interactions energy: -414.497 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.001 local terms energy: -156.631858 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.955 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: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -555.075638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.075638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.432027 (E_RNA) where: Base-Base interactions energy: -401.491 where: short stacking energy: -154.058 Base-Backbone interact. energy: -0.007 local terms energy: -154.871748 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -552.229172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.229172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.006059 (E_RNA) where: Base-Base interactions energy: -411.956 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.014 local terms energy: -141.036819 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -49.119 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: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -533.302906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.302906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.148031 (E_RNA) where: Base-Base interactions energy: -390.727 where: short stacking energy: -150.772 Base-Backbone interact. energy: 1.001 local terms energy: -144.422583 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -47.015 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: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -535.824597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.824597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.428596 (E_RNA) where: Base-Base interactions energy: -408.020 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.002 local terms energy: -128.405928 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -48.056 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: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -452.097105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.097105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.943821 (E_RNA) where: Base-Base interactions energy: -323.664 where: short stacking energy: -108.901 Base-Backbone interact. energy: 0.197 local terms energy: -130.476647 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -589.841764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.841764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.082105 (E_RNA) where: Base-Base interactions energy: -424.709 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.002 local terms energy: -165.371642 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.890 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: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -590.124125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.124125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.362034 (E_RNA) where: Base-Base interactions energy: -430.726 where: short stacking energy: -167.046 Base-Backbone interact. energy: -0.007 local terms energy: -159.629497 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -47.854 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: 405 Temperature: 1.000000 Total energy: -584.172724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.172724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.357220 (E_RNA) where: Base-Base interactions energy: -417.667 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.042 local terms energy: -166.648376 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.808 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: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -571.880937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.880937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.094093 (E_RNA) where: Base-Base interactions energy: -410.935 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.004 local terms energy: -161.155177 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.213 (S_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: 405 Temperature: 1.100000 Total energy: -576.415389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.415389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.640286 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.001 local terms energy: -161.997555 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -53.235 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: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -565.846501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.846501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.020771 (E_RNA) where: Base-Base interactions energy: -420.463 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.000 local terms energy: -145.557296 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.174 (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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -554.415091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.415091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.749182 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.049 local terms energy: -145.456391 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -47.354 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: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -543.432784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.432784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.662233 (E_RNA) where: Base-Base interactions energy: -400.300 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.001 local terms energy: -143.361002 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -48.846 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: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -525.804458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.804458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.599173 (E_RNA) where: Base-Base interactions energy: -390.722 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.010 local terms energy: -136.940470 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -435.450436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.450436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.725401 (E_RNA) where: Base-Base interactions energy: -340.743 where: short stacking energy: -121.537 Base-Backbone interact. energy: -0.479 local terms energy: -102.503476 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -10.879 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -593.679029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.679029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.027133 (E_RNA) where: Base-Base interactions energy: -428.570 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.435 local terms energy: -165.207500 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -53.165 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -585.221025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.221025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.367438 (E_RNA) where: Base-Base interactions energy: -423.208 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.010 local terms energy: -162.149784 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -50.811 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: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -582.477343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.477343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.729406 (E_RNA) where: Base-Base interactions energy: -419.905 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.000 local terms energy: -162.824405 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -570.839388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.839388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.108403 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.001 local terms energy: -158.810952 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -50.627 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: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -576.775517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.775517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.972082 (E_RNA) where: Base-Base interactions energy: -419.941 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.001 local terms energy: -157.474057 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -558.416324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.416324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.813809 (E_RNA) where: Base-Base interactions energy: -408.036 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.001 local terms energy: -150.777185 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -48.250 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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -558.050353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.050353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.204678 (E_RNA) where: Base-Base interactions energy: -412.669 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.001 local terms energy: -145.552814 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -550.127070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.127070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.358073 (E_RNA) where: Base-Base interactions energy: -401.525 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.633 local terms energy: -148.199902 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -50.151 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: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -536.111819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.111819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.803723 (E_RNA) where: Base-Base interactions energy: -393.863 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.097 local terms energy: -143.239584 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -471.105425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.105425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.090364 (E_RNA) where: Base-Base interactions energy: -353.673 where: short stacking energy: -129.234 Base-Backbone interact. energy: 2.029 local terms energy: -125.446619 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 5.985 (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: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -595.945862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.945862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.011920 (E_RNA) where: Base-Base interactions energy: -423.817 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.002 local terms energy: -172.192925 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -48.880 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: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -585.668665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.668665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.161513 (E_RNA) where: Base-Base interactions energy: -423.276 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.002 local terms energy: -162.883411 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -50.988 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: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -573.547573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.547573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.905363 (E_RNA) where: Base-Base interactions energy: -409.135 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.000 local terms energy: -164.770410 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -50.529 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: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -574.212037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.212037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.591182 (E_RNA) where: Base-Base interactions energy: -417.432 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.004 local terms energy: -157.155731 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.597 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: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -563.636180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.636180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.793829 (E_RNA) where: Base-Base interactions energy: -411.455 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.020 local terms energy: -152.318948 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -48.636 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: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -567.411411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.411411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.791190 (E_RNA) where: Base-Base interactions energy: -409.703 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.001 local terms energy: -158.087328 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -51.304 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: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -547.000210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.000210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.449108 (E_RNA) where: Base-Base interactions energy: -397.895 where: short stacking energy: -152.021 Base-Backbone interact. energy: 0.586 local terms energy: -150.625609 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -539.850750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.850750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.026526 (E_RNA) where: Base-Base interactions energy: -400.281 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.001 local terms energy: -139.745264 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.176 (S_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: 407 Temperature: 1.300000 Total energy: -545.252028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.252028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.737094 (E_RNA) where: Base-Base interactions energy: -401.393 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.003 local terms energy: -144.340751 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -49.436 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: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -469.808810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.808810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.279290 (E_RNA) where: Base-Base interactions energy: -333.080 where: short stacking energy: -120.172 Base-Backbone interact. energy: -0.547 local terms energy: -140.652629 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -38.463 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: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -594.908759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.908759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.506915 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.000 local terms energy: -169.742162 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -586.252271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.252271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.574800 (E_RNA) where: Base-Base interactions energy: -421.279 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.240 local terms energy: -165.055894 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -52.161 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: 408 Temperature: 1.000000 Total energy: -580.586911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.586911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.029709 (E_RNA) where: Base-Base interactions energy: -419.030 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.001 local terms energy: -161.998849 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -51.631 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: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -582.323420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.323420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.683708 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -160.728 Base-Backbone interact. energy: -0.000 local terms energy: -161.107073 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -50.743 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: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -567.737325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.737325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.239522 (E_RNA) where: Base-Base interactions energy: -416.233 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.012 local terms energy: -151.994346 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -52.214 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: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -560.610659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.610659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.896805 (E_RNA) where: Base-Base interactions energy: -408.710 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.023 local terms energy: -152.163134 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -50.006 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: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -542.413355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.413355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.141209 (E_RNA) where: Base-Base interactions energy: -394.728 where: short stacking energy: -149.361 Base-Backbone interact. energy: -0.008 local terms energy: -148.475035 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -541.974845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.974845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.601862 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -158.423 Base-Backbone interact. energy: -0.048 local terms energy: -133.706733 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -48.306 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: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -474.433362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.433362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.500179 (E_RNA) where: Base-Base interactions energy: -348.928 where: short stacking energy: -124.585 Base-Backbone interact. energy: 1.214 local terms energy: -128.786244 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -529.742033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.742033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.506386 (E_RNA) where: Base-Base interactions energy: -395.478 where: short stacking energy: -149.343 Base-Backbone interact. energy: -0.280 local terms energy: -134.748474 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -47.405 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -598.267375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.267375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.330999 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.000 local terms energy: -175.643588 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -579.836491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.836491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.105700 (E_RNA) where: Base-Base interactions energy: -419.086 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.004 local terms energy: -161.016009 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -574.911494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.911494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.123831 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.001 local terms energy: -156.668815 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -51.001 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: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -577.452984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.452984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.001674 (E_RNA) where: Base-Base interactions energy: -422.210 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.020 local terms energy: -155.771197 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.710 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: 409 Temperature: 1.100000 Total energy: -569.602023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.602023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.901749 (E_RNA) where: Base-Base interactions energy: -411.380 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.000 local terms energy: -158.521684 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -51.410 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: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -562.080293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.080293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.428940 (E_RNA) where: Base-Base interactions energy: -414.044 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.049 local terms energy: -148.336005 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.649 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: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -545.087854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.087854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.830416 (E_RNA) where: Base-Base interactions energy: -405.359 where: short stacking energy: -162.246 Base-Backbone interact. energy: 0.703 local terms energy: -141.173994 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -46.670 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: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -551.028744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.028744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.400233 (E_RNA) where: Base-Base interactions energy: -404.662 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.005 local terms energy: -147.283797 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -472.321650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.321650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.799560 (E_RNA) where: Base-Base interactions energy: -351.773 where: short stacking energy: -128.837 Base-Backbone interact. energy: -0.456 local terms energy: -122.570788 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -528.474809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.474809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.834454 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.014 local terms energy: -135.063377 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -47.061 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: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -590.824009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.824009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.026042 (E_RNA) where: Base-Base interactions energy: -421.950 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.002 local terms energy: -169.074427 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -590.435755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.435755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.617908 (E_RNA) where: Base-Base interactions energy: -420.835 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.000 local terms energy: -170.285694 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -580.944614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.944614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.418897 (E_RNA) where: Base-Base interactions energy: -411.951 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.000 local terms energy: -170.081923 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -571.435174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.435174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.615172 (E_RNA) where: Base-Base interactions energy: -412.153 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.005 local terms energy: -159.456216 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -50.916 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: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -564.421613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.421613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.004361 (E_RNA) where: Base-Base interactions energy: -412.882 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.020 local terms energy: -152.101554 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -49.124 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: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -564.714830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.263713 (E_RNA) where: Base-Base interactions energy: -402.698 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.003 local terms energy: -162.562683 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -51.156 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: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -544.713850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.713850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.433217 (E_RNA) where: Base-Base interactions energy: -394.129 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.044 local terms energy: -151.260096 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -47.606 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: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -539.381779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.381779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.905263 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -150.247 Base-Backbone interact. energy: 0.707 local terms energy: -139.659389 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -49.618 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: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -522.500773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.500773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.300561 (E_RNA) where: Base-Base interactions energy: -387.359 where: short stacking energy: -147.804 Base-Backbone interact. energy: 1.778 local terms energy: -137.719928 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -47.640 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: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -462.658408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.658408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.389175 (E_RNA) where: Base-Base interactions energy: -350.266 where: short stacking energy: -126.787 Base-Backbone interact. energy: 4.740 local terms energy: -117.862962 where: bonds (distance) C4'-P energy: -7.735 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -37.854 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: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -596.471908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.471908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.570628 (E_RNA) where: Base-Base interactions energy: -428.136 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.042 local terms energy: -168.392119 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -51.671 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: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -587.146571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.146571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.669808 (E_RNA) where: Base-Base interactions energy: -420.596 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.000 local terms energy: -167.073260 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -51.872 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: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -578.171802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.171802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.374881 (E_RNA) where: Base-Base interactions energy: -413.804 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.157 local terms energy: -164.414327 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.089 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: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -574.898641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.898641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.334656 (E_RNA) where: Base-Base interactions energy: -412.614 where: short stacking energy: -156.799 Base-Backbone interact. energy: 1.293 local terms energy: -164.013713 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.978 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: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -565.107272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.107272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.613965 (E_RNA) where: Base-Base interactions energy: -408.269 where: short stacking energy: -157.544 Base-Backbone interact. energy: 0.569 local terms energy: -157.913958 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -47.703 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: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -568.021073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.021073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.119029 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.005 local terms energy: -144.752987 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -558.334750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.334750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.501545 (E_RNA) where: Base-Base interactions energy: -408.456 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.240 local terms energy: -149.806470 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -531.245771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.245771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.368354 (E_RNA) where: Base-Base interactions energy: -386.347 where: short stacking energy: -140.636 Base-Backbone interact. energy: -0.006 local terms energy: -145.015640 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -523.828765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.828765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.386232 (E_RNA) where: Base-Base interactions energy: -384.130 where: short stacking energy: -145.877 Base-Backbone interact. energy: -0.002 local terms energy: -140.254236 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -49.191 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: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -469.294813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.294813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.296219 (E_RNA) where: Base-Base interactions energy: -364.296 where: short stacking energy: -135.571 Base-Backbone interact. energy: 0.562 local terms energy: -108.562271 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -592.218500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.218500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.616447 (E_RNA) where: Base-Base interactions energy: -428.557 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.002 local terms energy: -164.057552 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.865 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: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -588.847101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.847101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.068764 (E_RNA) where: Base-Base interactions energy: -427.096 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.000 local terms energy: -161.972192 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.222 (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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -579.694878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.694878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.900763 (E_RNA) where: Base-Base interactions energy: -420.133 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.015 local terms energy: -159.753022 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -49.716 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: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -559.111966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.111966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.575068 (E_RNA) where: Base-Base interactions energy: -409.873 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.015 local terms energy: -149.686982 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -45.329 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: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -566.865976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.865976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.416918 (E_RNA) where: Base-Base interactions energy: -419.851 where: short stacking energy: -157.327 Base-Backbone interact. energy: 0.104 local terms energy: -147.670183 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -47.265 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: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -560.816317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.816317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.560556 (E_RNA) where: Base-Base interactions energy: -406.827 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.001 local terms energy: -154.732965 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -52.711 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: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -554.592194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.592194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.223877 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.158 local terms energy: -151.556149 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -49.328 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: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -528.719203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.719203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.929270 (E_RNA) where: Base-Base interactions energy: -390.965 where: short stacking energy: -151.793 Base-Backbone interact. energy: 0.247 local terms energy: -138.211885 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -43.749 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: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -526.880894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.880894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.183290 (E_RNA) where: Base-Base interactions energy: -387.447 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.011 local terms energy: -139.724795 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -46.507 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: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -462.265755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.265755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.886077 (E_RNA) where: Base-Base interactions energy: -341.809 where: short stacking energy: -127.785 Base-Backbone interact. energy: -1.350 local terms energy: -121.727232 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -592.083843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.083843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.547907 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.002 local terms energy: -163.248796 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -585.231665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.231665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.461887 (E_RNA) where: Base-Base interactions energy: -418.592 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.002 local terms energy: -167.090991 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -571.693584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.693584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.185081 (E_RNA) where: Base-Base interactions energy: -418.269 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.002 local terms energy: -153.914381 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -580.069040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.069040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.267212 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.002 local terms energy: -163.172445 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -51.014 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: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -557.774793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.774793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.981528 (E_RNA) where: Base-Base interactions energy: -408.547 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.002 local terms energy: -149.432530 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -50.731 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: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -560.732476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.732476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.580902 (E_RNA) where: Base-Base interactions energy: -400.893 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.021 local terms energy: -160.666099 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -49.350 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: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -539.976391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.976391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.527077 (E_RNA) where: Base-Base interactions energy: -399.645 where: short stacking energy: -153.074 Base-Backbone interact. energy: -0.001 local terms energy: -140.881364 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -48.370 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: 413 Temperature: 1.250000 Total energy: -534.753435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.753435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.233246 (E_RNA) where: Base-Base interactions energy: -389.718 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.049 local terms energy: -146.591465 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -533.180204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.180204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.742517 (E_RNA) where: Base-Base interactions energy: -388.358 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.004 local terms energy: -145.380283 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -48.721 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: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -473.724849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.724849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.438604 (E_RNA) where: Base-Base interactions energy: -351.034 where: short stacking energy: -117.746 Base-Backbone interact. energy: 1.883 local terms energy: -127.287931 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 2.714 (S_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: -590.877819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.877819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.052534 (E_RNA) where: Base-Base interactions energy: -422.410 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.003 local terms energy: -169.248362 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -581.269421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.269421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.600864 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.003 local terms energy: -154.618427 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -581.088559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.088559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.353654 (E_RNA) where: Base-Base interactions energy: -428.084 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.019 local terms energy: -153.250659 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -48.890 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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -567.766390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.766390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.585918 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.022 local terms energy: -158.819094 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -562.067538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.067538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.456298 (E_RNA) where: Base-Base interactions energy: -406.369 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.002 local terms energy: -156.085159 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -49.826 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: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -569.063537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.063537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.171295 (E_RNA) where: Base-Base interactions energy: -413.799 where: short stacking energy: -154.557 Base-Backbone interact. energy: -0.002 local terms energy: -155.371035 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -49.151 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: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -547.486694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.486694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.795551 (E_RNA) where: Base-Base interactions energy: -401.691 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.001 local terms energy: -146.103798 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -48.143 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: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -530.856188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.856188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.073473 (E_RNA) where: Base-Base interactions energy: -398.463 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.006 local terms energy: -132.604174 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -48.107 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -532.827787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.827787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.215103 (E_RNA) where: Base-Base interactions energy: -392.912 where: short stacking energy: -149.655 Base-Backbone interact. energy: -0.010 local terms energy: -140.934431 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -476.726381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.726381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.247443 (E_RNA) where: Base-Base interactions energy: -363.075 where: short stacking energy: -133.597 Base-Backbone interact. energy: 0.713 local terms energy: -115.885195 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -34.703 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: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -590.650050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.650050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.972023 (E_RNA) where: Base-Base interactions energy: -420.416 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.206 local terms energy: -170.698973 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -592.402476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.402476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.534428 (E_RNA) where: Base-Base interactions energy: -427.028 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.004 local terms energy: -165.502731 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.132 (S_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: 415 Temperature: 1.000000 Total energy: -576.356349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.356349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.911733 (E_RNA) where: Base-Base interactions energy: -424.209 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.001 local terms energy: -152.701326 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -46.564 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: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -572.046393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.046393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.484486 (E_RNA) where: Base-Base interactions energy: -420.306 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.013 local terms energy: -152.165035 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -49.543 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: 415 Temperature: 1.100000 Total energy: -555.589825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.589825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.048958 (E_RNA) where: Base-Base interactions energy: -409.212 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.001 local terms energy: -146.835925 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.348 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: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -563.665170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.665170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.888350 (E_RNA) where: Base-Base interactions energy: -412.471 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.003 local terms energy: -151.413734 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -48.120 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: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -558.212822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.212822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.962333 (E_RNA) where: Base-Base interactions energy: -404.807 where: short stacking energy: -151.451 Base-Backbone interact. energy: -0.127 local terms energy: -154.027451 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -48.002 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: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -546.428447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.428447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.806832 (E_RNA) where: Base-Base interactions energy: -395.591 where: short stacking energy: -146.446 Base-Backbone interact. energy: -0.120 local terms energy: -151.096092 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -48.405 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: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -533.992205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.992205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.687296 (E_RNA) where: Base-Base interactions energy: -397.135 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.044 local terms energy: -137.634548 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -463.792230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.792230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.435440 (E_RNA) where: Base-Base interactions energy: -334.871 where: short stacking energy: -126.606 Base-Backbone interact. energy: -0.190 local terms energy: -134.374770 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -590.324662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.324662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.481978 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.000 local terms energy: -165.482034 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -589.789320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.789320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.202960 (E_RNA) where: Base-Base interactions energy: -420.314 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.001 local terms energy: -169.888346 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -51.035 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: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -580.583227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.583227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.934343 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.003 local terms energy: -161.981824 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -49.728 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: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -572.578075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.829496 (E_RNA) where: Base-Base interactions energy: -420.082 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.001 local terms energy: -152.747416 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -50.125 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: 416 Temperature: 1.100000 Total energy: -565.449154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.449154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.428382 (E_RNA) where: Base-Base interactions energy: -412.058 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.008 local terms energy: -154.362244 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -553.564903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.564903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.699373 (E_RNA) where: Base-Base interactions energy: -408.921 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.240 local terms energy: -144.538166 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.134 (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: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -546.496445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.496445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.897532 (E_RNA) where: Base-Base interactions energy: -404.677 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.003 local terms energy: -142.217488 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -49.276 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: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -537.806786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.806786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.124844 (E_RNA) where: Base-Base interactions energy: -384.953 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.012 local terms energy: -153.160708 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -45.251 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: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -501.536335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.536335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.989171 (E_RNA) where: Base-Base interactions energy: -369.077 where: short stacking energy: -134.780 Base-Backbone interact. energy: -0.410 local terms energy: -134.502181 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -37.825 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: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -519.631571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.631571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.129231 (E_RNA) where: Base-Base interactions energy: -393.661 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.001 local terms energy: -126.467078 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -45.803 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: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -592.245462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.245462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.443064 (E_RNA) where: Base-Base interactions energy: -427.473 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.000 local terms energy: -164.970219 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -49.933 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: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -594.404587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.404587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.599101 (E_RNA) where: Base-Base interactions energy: -429.309 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.005 local terms energy: -165.285641 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -578.400453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.400453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.714872 (E_RNA) where: Base-Base interactions energy: -416.450 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.000 local terms energy: -162.264163 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -49.426 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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -570.997798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.997798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.377225 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.000 local terms energy: -154.285182 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -47.338 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: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -555.722872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.722872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.252485 (E_RNA) where: Base-Base interactions energy: -408.895 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.000 local terms energy: -147.356638 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -47.431 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: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -560.689263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.689263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.216190 (E_RNA) where: Base-Base interactions energy: -403.503 where: short stacking energy: -152.304 Base-Backbone interact. energy: -0.173 local terms energy: -159.027893 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -549.437679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.437679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.755434 (E_RNA) where: Base-Base interactions energy: -397.112 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.014 local terms energy: -152.629116 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -43.817 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: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -552.813432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.813432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.284521 (E_RNA) where: Base-Base interactions energy: -405.016 where: short stacking energy: -152.231 Base-Backbone interact. energy: -0.006 local terms energy: -148.261779 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -479.335482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.335482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.079887 (E_RNA) where: Base-Base interactions energy: -354.704 where: short stacking energy: -122.259 Base-Backbone interact. energy: -0.674 local terms energy: -130.043285 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -521.990912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.990912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.733440 (E_RNA) where: Base-Base interactions energy: -397.401 where: short stacking energy: -150.888 Base-Backbone interact. energy: 0.098 local terms energy: -125.431061 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -46.003 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: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -594.318195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.318195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.579346 (E_RNA) where: Base-Base interactions energy: -431.984 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.001 local terms energy: -163.006727 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -586.341251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.341251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.600252 (E_RNA) where: Base-Base interactions energy: -417.821 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.000 local terms energy: -168.778820 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -49.311 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: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -585.104697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.104697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.741149 (E_RNA) where: Base-Base interactions energy: -423.840 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.006 local terms energy: -161.894982 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -51.142 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: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -567.765366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.765366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.567989 (E_RNA) where: Base-Base interactions energy: -411.133 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.006 local terms energy: -157.429094 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.763 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: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -565.086956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.086956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.608708 (E_RNA) where: Base-Base interactions energy: -404.637 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.001 local terms energy: -163.621649 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -558.647775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.647775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.451592 (E_RNA) where: Base-Base interactions energy: -410.984 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.002 local terms energy: -148.465804 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -48.624 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: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -531.815169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.815169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.230422 (E_RNA) where: Base-Base interactions energy: -389.697 where: short stacking energy: -144.671 Base-Backbone interact. energy: 1.780 local terms energy: -144.313730 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -45.038 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: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -539.119027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.119027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.607800 (E_RNA) where: Base-Base interactions energy: -405.511 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.001 local terms energy: -134.095711 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -47.814 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: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -538.084022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.084022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.377846 (E_RNA) where: Base-Base interactions energy: -401.601 where: short stacking energy: -151.629 Base-Backbone interact. energy: -0.004 local terms energy: -136.772718 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -45.723 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: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -471.860748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.860748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.669994 (E_RNA) where: Base-Base interactions energy: -355.182 where: short stacking energy: -123.967 Base-Backbone interact. energy: 0.352 local terms energy: -118.839811 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 1.809 (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: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -591.397709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.397709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.651318 (E_RNA) where: Base-Base interactions energy: -431.061 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.042 local terms energy: -160.547807 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -53.394 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: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -584.855521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.855521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.277321 (E_RNA) where: Base-Base interactions energy: -426.941 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.004 local terms energy: -158.332701 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -592.080305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.080305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.468524 (E_RNA) where: Base-Base interactions energy: -423.905 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.021 local terms energy: -168.542485 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -570.923331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.923331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.145416 (E_RNA) where: Base-Base interactions energy: -411.792 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.003 local terms energy: -160.049567 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -569.505234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.505234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.287700 (E_RNA) where: Base-Base interactions energy: -413.408 where: short stacking energy: -161.093 Base-Backbone interact. energy: 0.749 local terms energy: -157.628953 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.546 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: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -560.393657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.393657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.565056 (E_RNA) where: Base-Base interactions energy: -400.984 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.125 local terms energy: -159.455524 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -50.168 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: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -547.464986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.464986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.804824 (E_RNA) where: Base-Base interactions energy: -398.115 where: short stacking energy: -146.434 Base-Backbone interact. energy: -0.009 local terms energy: -150.303179 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -546.369125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.369125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.764930 (E_RNA) where: Base-Base interactions energy: -406.675 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.241 local terms energy: -140.848572 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 1.396 (S_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: 419 Temperature: 1.300000 Total energy: -528.052253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.052253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.279611 (E_RNA) where: Base-Base interactions energy: -388.047 where: short stacking energy: -152.496 Base-Backbone interact. energy: 1.011 local terms energy: -142.535075 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -494.873760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.873760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.061920 (E_RNA) where: Base-Base interactions energy: -363.707 where: short stacking energy: -136.893 Base-Backbone interact. energy: -1.480 local terms energy: -135.874755 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 6.188 (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: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -581.171842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.171842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.567111 (E_RNA) where: Base-Base interactions energy: -427.548 where: short stacking energy: -164.684 Base-Backbone interact. energy: 0.197 local terms energy: -154.216182 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -577.567146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.567146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.742692 (E_RNA) where: Base-Base interactions energy: -422.216 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.014 local terms energy: -155.513180 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -578.106939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.106939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.442300 (E_RNA) where: Base-Base interactions energy: -419.272 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.004 local terms energy: -159.497697 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -569.612372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.612372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.982124 (E_RNA) where: Base-Base interactions energy: -416.191 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.004 local terms energy: -153.787068 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -51.634 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: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -563.246908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.246908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.437690 (E_RNA) where: Base-Base interactions energy: -415.984 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.004 local terms energy: -147.448960 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -49.070 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: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -561.499976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.499976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.000178 (E_RNA) where: Base-Base interactions energy: -409.088 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.042 local terms energy: -152.869690 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -50.941 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: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -560.691781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.691781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.368016 (E_RNA) where: Base-Base interactions energy: -409.983 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.042 local terms energy: -151.342241 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -539.428642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.428642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.605947 (E_RNA) where: Base-Base interactions energy: -395.568 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.001 local terms energy: -145.153395 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -527.038453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.038453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.435361 (E_RNA) where: Base-Base interactions energy: -385.014 where: short stacking energy: -141.538 Base-Backbone interact. energy: 0.021 local terms energy: -142.441737 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -47.402 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: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -467.240509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.240509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.897393 (E_RNA) where: Base-Base interactions energy: -350.134 where: short stacking energy: -125.905 Base-Backbone interact. energy: 1.153 local terms energy: -122.916432 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -590.522703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.522703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735975 (E_RNA) where: Base-Base interactions energy: -418.089 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.124 local terms energy: -172.523051 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.213 (S_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: 421 Temperature: 0.950000 Total energy: -584.616924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.616924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.873071 (E_RNA) where: Base-Base interactions energy: -420.215 where: short stacking energy: -162.654 Base-Backbone interact. energy: 0.439 local terms energy: -165.629348 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -574.352243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.352243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.909404 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -156.030 Base-Backbone interact. energy: -0.035 local terms energy: -157.626307 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -51.597 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: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -569.093962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.093962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.514649 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -158.711 Base-Backbone interact. energy: 0.368 local terms energy: -158.116971 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -49.636 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -569.872834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.872834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.228409 (E_RNA) where: Base-Base interactions energy: -406.374 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.001 local terms energy: -163.853538 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -48.844 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: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -559.049322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.049322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.580267 (E_RNA) where: Base-Base interactions energy: -405.339 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.002 local terms energy: -154.239915 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -48.520 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: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -554.147622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.147622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.606457 (E_RNA) where: Base-Base interactions energy: -402.670 where: short stacking energy: -154.067 Base-Backbone interact. energy: -0.005 local terms energy: -151.931434 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -45.496 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: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -538.825197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.825197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.233625 (E_RNA) where: Base-Base interactions energy: -401.548 where: short stacking energy: -150.974 Base-Backbone interact. energy: -0.002 local terms energy: -139.221020 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -529.851635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.851635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.306638 (E_RNA) where: Base-Base interactions energy: -396.316 where: short stacking energy: -150.334 Base-Backbone interact. energy: -0.013 local terms energy: -133.977681 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -45.600 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: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -470.355803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.355803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.492140 (E_RNA) where: Base-Base interactions energy: -354.148 where: short stacking energy: -127.709 Base-Backbone interact. energy: 0.643 local terms energy: -122.987105 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 6.136 (S_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: 422 Temperature: 0.900000 Total energy: -590.117951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.117951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.916772 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.007 local terms energy: -165.382179 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -52.105 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: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -588.671425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.671425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.915322 (E_RNA) where: Base-Base interactions energy: -430.781 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.001 local terms energy: -158.133627 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -51.414 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: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -583.919633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.919633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.140877 (E_RNA) where: Base-Base interactions energy: -416.349 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.293 local terms energy: -167.499643 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -575.305557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.305557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.827441 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.047 local terms energy: -163.998801 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -50.424 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: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -566.454388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.454388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.856235 (E_RNA) where: Base-Base interactions energy: -423.872 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.001 local terms energy: -142.982754 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -49.089 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: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -556.524262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.524262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.931683 (E_RNA) where: Base-Base interactions energy: -402.201 where: short stacking energy: -156.308 Base-Backbone interact. energy: -0.578 local terms energy: -154.687376 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -556.508297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.508297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.807333 (E_RNA) where: Base-Base interactions energy: -407.954 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.003 local terms energy: -148.849934 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -48.171 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: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -549.520973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.520973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.903662 (E_RNA) where: Base-Base interactions energy: -396.484 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.007 local terms energy: -153.412077 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -49.275 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: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -519.610261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.610261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.949730 (E_RNA) where: Base-Base interactions energy: -389.906 where: short stacking energy: -144.052 Base-Backbone interact. energy: -0.006 local terms energy: -130.038044 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -46.718 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: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -489.305579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.305579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.733838 (E_RNA) where: Base-Base interactions energy: -362.111 where: short stacking energy: -134.168 Base-Backbone interact. energy: -2.027 local terms energy: -127.596161 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -583.785381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.785381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.990442 (E_RNA) where: Base-Base interactions energy: -423.916 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.032 local terms energy: -160.042281 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -49.198 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: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -589.316636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.316636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.536218 (E_RNA) where: Base-Base interactions energy: -424.887 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.001 local terms energy: -164.648200 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -49.586 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: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -574.154603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.154603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.588875 (E_RNA) where: Base-Base interactions energy: -414.582 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.144 local terms energy: -159.862644 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -51.738 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: 423 Temperature: 1.050000 Total energy: -573.379483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.379483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.481214 (E_RNA) where: Base-Base interactions energy: -416.352 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.008 local terms energy: -157.121614 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -572.253379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.253379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.468216 (E_RNA) where: Base-Base interactions energy: -421.961 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.002 local terms energy: -150.504682 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -51.021 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: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -556.317903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.317903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.923324 (E_RNA) where: Base-Base interactions energy: -410.000 where: short stacking energy: -160.469 Base-Backbone interact. energy: 0.284 local terms energy: -147.207464 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -48.488 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: 423 Temperature: 1.200000 Total energy: -551.396297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.396297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.597457 (E_RNA) where: Base-Base interactions energy: -407.971 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.246 local terms energy: -145.087461 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -550.148213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.148213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.680643 (E_RNA) where: Base-Base interactions energy: -400.271 where: short stacking energy: -150.787 Base-Backbone interact. energy: -0.008 local terms energy: -150.401844 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -49.287 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: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -533.277124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.277124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.777843 (E_RNA) where: Base-Base interactions energy: -399.595 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.005 local terms energy: -134.178196 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -476.302208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.302208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.802341 (E_RNA) where: Base-Base interactions energy: -367.799 where: short stacking energy: -129.484 Base-Backbone interact. energy: -1.614 local terms energy: -108.389208 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -601.245709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.245709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.357847 (E_RNA) where: Base-Base interactions energy: -432.944 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.001 local terms energy: -168.413142 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.769 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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -578.779038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.779038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.928391 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.002 local terms energy: -161.203454 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -581.756567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.756567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.938262 (E_RNA) where: Base-Base interactions energy: -420.581 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.001 local terms energy: -161.356204 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -52.323 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: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -575.404067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.404067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.744020 (E_RNA) where: Base-Base interactions energy: -411.823 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.001 local terms energy: -163.919742 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -49.998 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: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -576.757742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.757742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.166429 (E_RNA) where: Base-Base interactions energy: -418.668 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.574 local terms energy: -157.923834 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -559.892734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.892734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.592023 (E_RNA) where: Base-Base interactions energy: -403.956 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.002 local terms energy: -156.634333 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -48.214 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: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -544.770210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.770210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.738637 (E_RNA) where: Base-Base interactions energy: -404.658 where: short stacking energy: -153.101 Base-Backbone interact. energy: -0.001 local terms energy: -141.079274 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -45.077 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: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -550.057061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.057061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.491161 (E_RNA) where: Base-Base interactions energy: -395.060 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.003 local terms energy: -155.427917 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -49.383 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: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -540.678486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.678486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.896075 (E_RNA) where: Base-Base interactions energy: -392.053 where: short stacking energy: -145.534 Base-Backbone interact. energy: 0.493 local terms energy: -150.335806 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -48.004 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: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -478.482442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.482442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.983575 (E_RNA) where: Base-Base interactions energy: -364.390 where: short stacking energy: -127.064 Base-Backbone interact. energy: -0.427 local terms energy: -114.166280 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -591.774808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.774808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.861084 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -163.025 Base-Backbone interact. energy: 0.162 local terms energy: -169.055301 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.086 (S_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: -575.477430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.477430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024552 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.600 local terms energy: -150.490128 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -49.782 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: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -572.909113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.909113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.826639 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.043 local terms energy: -151.165877 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -576.691499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.691499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.063768 (E_RNA) where: Base-Base interactions energy: -412.681 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.001 local terms energy: -164.381671 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.423 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: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -563.988498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.988498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.676693 (E_RNA) where: Base-Base interactions energy: -416.234 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.001 local terms energy: -148.441923 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.688 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -548.059076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.059076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.654227 (E_RNA) where: Base-Base interactions energy: -404.901 where: short stacking energy: -149.790 Base-Backbone interact. energy: -0.002 local terms energy: -143.751263 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -48.225 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: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -557.088614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.088614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.231815 (E_RNA) where: Base-Base interactions energy: -412.341 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.413 local terms energy: -144.478531 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -543.584798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.584798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.406394 (E_RNA) where: Base-Base interactions energy: -388.650 where: short stacking energy: -149.843 Base-Backbone interact. energy: -0.420 local terms energy: -155.335744 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -47.676 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: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -522.699532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.699532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.028284 (E_RNA) where: Base-Base interactions energy: -390.764 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.281 local terms energy: -131.982691 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -47.012 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: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -469.056062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.056062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.514164 (E_RNA) where: Base-Base interactions energy: -345.163 where: short stacking energy: -128.805 Base-Backbone interact. energy: 3.839 local terms energy: -132.189844 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -593.158208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.158208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.415688 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.005 local terms energy: -166.075578 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -47.902 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: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -582.020207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.020207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.431938 (E_RNA) where: Base-Base interactions energy: -427.504 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.125 local terms energy: -154.803318 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -50.464 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: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -577.651769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.651769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.832212 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.284 local terms energy: -158.214794 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -564.724219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.724219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.255719 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.042 local terms energy: -148.809404 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -567.982342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.982342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.571409 (E_RNA) where: Base-Base interactions energy: -406.284 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.001 local terms energy: -162.286342 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -47.663 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: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -553.704080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.704080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.886643 (E_RNA) where: Base-Base interactions energy: -418.014 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.080 local terms energy: -135.792045 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -50.693 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: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -548.739388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.739388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.975842 (E_RNA) where: Base-Base interactions energy: -405.607 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.001 local terms energy: -143.368451 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -45.146 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: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -540.965336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.965336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.876779 (E_RNA) where: Base-Base interactions energy: -403.870 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.003 local terms energy: -138.003694 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -48.846 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: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -548.222631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.222631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.899979 (E_RNA) where: Base-Base interactions energy: -405.382 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.003 local terms energy: -143.758643 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -471.287282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.287282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.791934 (E_RNA) where: Base-Base interactions energy: -353.174 where: short stacking energy: -132.770 Base-Backbone interact. energy: -0.128 local terms energy: -122.489652 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -588.760129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.760129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.212779 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.134 local terms energy: -165.605971 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -583.238282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.238282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.330194 (E_RNA) where: Base-Base interactions energy: -429.081 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.135 local terms energy: -154.114382 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.092 (S_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: 427 Temperature: 1.000000 Total energy: -580.626657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.626657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.908788 (E_RNA) where: Base-Base interactions energy: -417.830 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.003 local terms energy: -163.075748 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -50.247 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -574.791765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.791765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.908836 (E_RNA) where: Base-Base interactions energy: -421.536 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.043 local terms energy: -153.329943 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.117 (S_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: 427 Temperature: 1.100000 Total energy: -571.497516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.497516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.597410 (E_RNA) where: Base-Base interactions energy: -414.660 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.000 local terms energy: -157.398078 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -557.438273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.438273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.851319 (E_RNA) where: Base-Base interactions energy: -407.505 where: short stacking energy: -154.749 Base-Backbone interact. energy: -0.003 local terms energy: -150.343309 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -50.362 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: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -530.315753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.315753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.356584 (E_RNA) where: Base-Base interactions energy: -403.897 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.057 local terms energy: -127.403265 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -46.648 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: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -554.699227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.699227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.054847 (E_RNA) where: Base-Base interactions energy: -414.803 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.001 local terms energy: -140.552513 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -540.180189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.180189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.519918 (E_RNA) where: Base-Base interactions energy: -405.497 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.002 local terms energy: -135.020546 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -50.475 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: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -482.547222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.547222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.521675 (E_RNA) where: Base-Base interactions energy: -355.682 where: short stacking energy: -116.638 Base-Backbone interact. energy: -0.155 local terms energy: -127.684670 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -35.215 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: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -590.498451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.498451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.667772 (E_RNA) where: Base-Base interactions energy: -420.380 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.001 local terms energy: -170.287218 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -585.026015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.026015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.355801 (E_RNA) where: Base-Base interactions energy: -433.220 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.003 local terms energy: -152.132354 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -50.831 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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -583.855554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.855554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.173379 (E_RNA) where: Base-Base interactions energy: -424.825 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.333 local terms energy: -159.015527 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -51.598 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: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -578.074289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.074289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.645050 (E_RNA) where: Base-Base interactions energy: -403.905 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.030 local terms energy: -175.576632 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -25.810 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: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -559.753121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.753121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.384906 (E_RNA) where: Base-Base interactions energy: -410.697 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.000 local terms energy: -149.687151 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -48.355 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: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -558.623775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.623775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.044319 (E_RNA) where: Base-Base interactions energy: -408.002 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.001 local terms energy: -152.395717 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -556.202289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.202289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.720681 (E_RNA) where: Base-Base interactions energy: -409.356 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.075 local terms energy: -147.289479 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -50.941 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: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -533.332554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.332554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.079871 (E_RNA) where: Base-Base interactions energy: -393.201 where: short stacking energy: -151.942 Base-Backbone interact. energy: -0.003 local terms energy: -140.876610 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -45.757 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: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -542.894152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.894152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.978763 (E_RNA) where: Base-Base interactions energy: -394.396 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.005 local terms energy: -149.577890 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -49.786 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: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -476.141479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.141479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.579696 (E_RNA) where: Base-Base interactions energy: -366.742 where: short stacking energy: -134.223 Base-Backbone interact. energy: 4.338 local terms energy: -114.175671 where: bonds (distance) C4'-P energy: -9.902 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -36.662 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: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -585.923610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.923610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.207023 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.001 local terms energy: -155.327946 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.090 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: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -581.021766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.021766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.156957 (E_RNA) where: Base-Base interactions energy: -423.247 where: short stacking energy: -161.526 Base-Backbone interact. energy: 0.005 local terms energy: -157.914980 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -585.971161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.971161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.265315 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.004 local terms energy: -156.397710 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -573.607520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.607520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.878892 (E_RNA) where: Base-Base interactions energy: -414.619 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.008 local terms energy: -160.629976 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -565.104019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.104019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.336460 (E_RNA) where: Base-Base interactions energy: -414.444 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.001 local terms energy: -150.891306 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -49.274 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: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -552.866407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.866407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.315611 (E_RNA) where: Base-Base interactions energy: -406.812 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.042 local terms energy: -146.478128 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -545.662125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.662125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.932761 (E_RNA) where: Base-Base interactions energy: -406.293 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.001 local terms energy: -141.598992 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -525.469380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.469380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.821295 (E_RNA) where: Base-Base interactions energy: -398.894 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.522 local terms energy: -126.406099 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -45.887 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: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -544.471704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.471704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.752454 (E_RNA) where: Base-Base interactions energy: -411.909 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.280 local terms energy: -132.563265 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -47.975 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: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -484.321404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.321404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.610616 (E_RNA) where: Base-Base interactions energy: -365.614 where: short stacking energy: -135.322 Base-Backbone interact. energy: -0.341 local terms energy: -121.655758 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 3.289 (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: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -601.140887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.140887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.455527 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.239 local terms energy: -167.727341 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -574.827658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.827658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.107601 (E_RNA) where: Base-Base interactions energy: -415.921 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.043 local terms energy: -159.143860 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.280 (S_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: 430 Temperature: 1.000000 Total energy: -576.789840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.789840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.162670 (E_RNA) where: Base-Base interactions energy: -420.834 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.004 local terms energy: -158.244350 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -570.066624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.066624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.051912 (E_RNA) where: Base-Base interactions energy: -407.257 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.001 local terms energy: -163.794147 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -49.610 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: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -562.676049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.676049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.424665 (E_RNA) where: Base-Base interactions energy: -414.660 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.001 local terms energy: -148.763193 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -46.741 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: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -551.793482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.793482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.401539 (E_RNA) where: Base-Base interactions energy: -413.550 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.043 local terms energy: -138.808899 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -47.424 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: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -558.842865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.842865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.676439 (E_RNA) where: Base-Base interactions energy: -409.372 where: short stacking energy: -154.859 Base-Backbone interact. energy: 0.860 local terms energy: -152.296398 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -530.115336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.115336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.848381 (E_RNA) where: Base-Base interactions energy: -393.989 where: short stacking energy: -149.321 Base-Backbone interact. energy: -0.009 local terms energy: -136.850313 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -48.167 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: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -541.400857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.400857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.732874 (E_RNA) where: Base-Base interactions energy: -402.207 where: short stacking energy: -150.467 Base-Backbone interact. energy: -0.003 local terms energy: -139.523108 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -47.743 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: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -490.528761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.528761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.647441 (E_RNA) where: Base-Base interactions energy: -361.531 where: short stacking energy: -132.336 Base-Backbone interact. energy: 0.646 local terms energy: -130.762360 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -39.598 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: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -588.563352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.563352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.749585 (E_RNA) where: Base-Base interactions energy: -422.051 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.002 local terms energy: -166.696591 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -583.304487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.304487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853082 (E_RNA) where: Base-Base interactions energy: -418.750 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.575 local terms energy: -164.528363 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -50.625 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: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -578.962455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.962455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.485250 (E_RNA) where: Base-Base interactions energy: -419.311 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.000 local terms energy: -160.174101 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -48.338 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: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -581.090213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.090213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.500564 (E_RNA) where: Base-Base interactions energy: -417.462 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.002 local terms energy: -164.036779 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -50.530 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: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -548.256236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.256236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.564321 (E_RNA) where: Base-Base interactions energy: -408.837 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.005 local terms energy: -140.721819 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -575.558834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.558834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.065684 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.002 local terms energy: -159.864534 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -551.009628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.009628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.423787 (E_RNA) where: Base-Base interactions energy: -414.259 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.291 local terms energy: -136.873578 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -48.824 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: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -538.105118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.105118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.150571 (E_RNA) where: Base-Base interactions energy: -402.056 where: short stacking energy: -151.238 Base-Backbone interact. energy: -0.537 local terms energy: -136.557065 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -45.534 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: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -534.883108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.883108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.247513 (E_RNA) where: Base-Base interactions energy: -398.674 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.002 local terms energy: -136.571338 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -46.673 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: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -468.413118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.413118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.197403 (E_RNA) where: Base-Base interactions energy: -345.237 where: short stacking energy: -125.772 Base-Backbone interact. energy: -0.713 local terms energy: -126.247172 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 3.784 (S_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: -588.144231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.144231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.500868 (E_RNA) where: Base-Base interactions energy: -428.916 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.007 local terms energy: -159.578095 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -51.077 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -583.715324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.715324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853402 (E_RNA) where: Base-Base interactions energy: -420.170 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.006 local terms energy: -163.677044 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -52.780 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: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -587.472919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.472919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.664692 (E_RNA) where: Base-Base interactions energy: -430.093 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.001 local terms energy: -157.570875 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -49.817 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: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -575.582223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.582223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.721319 (E_RNA) where: Base-Base interactions energy: -416.178 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.003 local terms energy: -159.539987 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -553.156428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.156428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.280254 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.225 local terms energy: -148.178645 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -47.833 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: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -564.494703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.494703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.736987 (E_RNA) where: Base-Base interactions energy: -415.061 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.002 local terms energy: -150.236770 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -551.869724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.869724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.068801 (E_RNA) where: Base-Base interactions energy: -403.957 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.002 local terms energy: -148.109136 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -49.608 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: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -540.178037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.178037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.514345 (E_RNA) where: Base-Base interactions energy: -395.673 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.004 local terms energy: -144.836482 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -47.618 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: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -529.791681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.791681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.981253 (E_RNA) where: Base-Base interactions energy: -385.073 where: short stacking energy: -144.334 Base-Backbone interact. energy: -0.001 local terms energy: -145.906992 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -49.446 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: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -462.128551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.128551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.293598 (E_RNA) where: Base-Base interactions energy: -343.610 where: short stacking energy: -131.094 Base-Backbone interact. energy: 3.143 local terms energy: -124.826894 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -36.734 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: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -588.670081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.670081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.769954 (E_RNA) where: Base-Base interactions energy: -429.752 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.001 local terms energy: -159.017316 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.100 (S_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: 433 Temperature: 0.950000 Total energy: -585.101046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.101046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.311430 (E_RNA) where: Base-Base interactions energy: -421.048 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.002 local terms energy: -164.261398 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -51.043 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: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -577.592743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.592743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.783404 (E_RNA) where: Base-Base interactions energy: -423.785 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.002 local terms energy: -153.996572 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -555.832268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.832268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.265325 (E_RNA) where: Base-Base interactions energy: -398.832 where: short stacking energy: -152.333 Base-Backbone interact. energy: -0.006 local terms energy: -157.427131 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -48.154 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: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -564.379168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.379168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.836400 (E_RNA) where: Base-Base interactions energy: -408.817 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.005 local terms energy: -156.014428 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -50.353 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: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -562.906270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.906270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.715854 (E_RNA) where: Base-Base interactions energy: -398.506 where: short stacking energy: -150.766 Base-Backbone interact. energy: -0.003 local terms energy: -165.206608 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -49.298 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: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -550.404085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.404085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.653931 (E_RNA) where: Base-Base interactions energy: -404.423 where: short stacking energy: -150.719 Base-Backbone interact. energy: -0.019 local terms energy: -146.211876 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -49.357 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: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -540.690957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.690957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.184569 (E_RNA) where: Base-Base interactions energy: -404.746 where: short stacking energy: -152.869 Base-Backbone interact. energy: -0.033 local terms energy: -136.405753 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -526.016354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.016354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.278582 (E_RNA) where: Base-Base interactions energy: -389.399 where: short stacking energy: -142.675 Base-Backbone interact. energy: -0.127 local terms energy: -136.752532 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -487.900519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.900519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.720024 (E_RNA) where: Base-Base interactions energy: -352.306 where: short stacking energy: -129.489 Base-Backbone interact. energy: -0.150 local terms energy: -136.264190 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -37.571 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: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -587.969687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.969687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.247086 (E_RNA) where: Base-Base interactions energy: -427.611 where: short stacking energy: -172.892 Base-Backbone interact. energy: -0.417 local terms energy: -160.218879 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -48.590 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: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -586.974851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.974851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.421113 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.001 local terms energy: -159.214023 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.129 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: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -580.388717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.388717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.494825 (E_RNA) where: Base-Base interactions energy: -423.197 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.001 local terms energy: -157.297085 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -561.998441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.998441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.230093 (E_RNA) where: Base-Base interactions energy: -415.258 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.002 local terms energy: -146.970447 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -47.082 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: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -563.433858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.433858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.751083 (E_RNA) where: Base-Base interactions energy: -415.880 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.029 local terms energy: -147.842564 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -50.913 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: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -570.118760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.118760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.210902 (E_RNA) where: Base-Base interactions energy: -411.840 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.018 local terms energy: -158.352439 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.092 (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: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -569.622208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.622208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.875303 (E_RNA) where: Base-Base interactions energy: -414.769 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.004 local terms energy: -155.101405 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -51.128 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: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -541.306672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.306672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.836688 (E_RNA) where: Base-Base interactions energy: -401.393 where: short stacking energy: -148.907 Base-Backbone interact. energy: -0.006 local terms energy: -140.437447 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -48.299 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: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -508.233755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.233755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.912075 (E_RNA) where: Base-Base interactions energy: -388.065 where: short stacking energy: -142.534 Base-Backbone interact. energy: -0.012 local terms energy: -120.835065 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -43.499 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: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -470.849310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.849310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.994448 (E_RNA) where: Base-Base interactions energy: -348.665 where: short stacking energy: -129.545 Base-Backbone interact. energy: 0.768 local terms energy: -125.098022 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -582.191449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.191449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.685195 (E_RNA) where: Base-Base interactions energy: -429.255 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.002 local terms energy: -153.428456 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -47.603 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: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -589.166208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.166208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309207 (E_RNA) where: Base-Base interactions energy: -422.977 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.000 local terms energy: -167.295666 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -576.867430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.867430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.236335 (E_RNA) where: Base-Base interactions energy: -414.872 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.003 local terms energy: -162.361909 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.033 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: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -565.114003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.114003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.236576 (E_RNA) where: Base-Base interactions energy: -414.932 where: short stacking energy: -152.019 Base-Backbone interact. energy: -0.414 local terms energy: -149.890833 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -570.693915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.693915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.818592 (E_RNA) where: Base-Base interactions energy: -413.643 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.002 local terms energy: -157.174028 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -49.030 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: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -566.521280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.521280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.103961 (E_RNA) where: Base-Base interactions energy: -410.931 where: short stacking energy: -158.340 Base-Backbone interact. energy: 1.484 local terms energy: -157.656501 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -52.157 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: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -556.654329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.654329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.112643 (E_RNA) where: Base-Base interactions energy: -403.719 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.001 local terms energy: -153.582145 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -537.933581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.933581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.270316 (E_RNA) where: Base-Base interactions energy: -397.565 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.001 local terms energy: -140.704124 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -47.805 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: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -513.080018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.080018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.996633 (E_RNA) where: Base-Base interactions energy: -389.711 where: short stacking energy: -143.340 Base-Backbone interact. energy: -0.008 local terms energy: -124.278207 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -40.732 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: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -484.870810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.870810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.556295 (E_RNA) where: Base-Base interactions energy: -357.480 where: short stacking energy: -125.765 Base-Backbone interact. energy: -0.752 local terms energy: -127.323672 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -37.381 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: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -603.333951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.333951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.508001 (E_RNA) where: Base-Base interactions energy: -430.586 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.000 local terms energy: -173.035767 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -581.405898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.405898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.656244 (E_RNA) where: Base-Base interactions energy: -423.119 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.006 local terms energy: -158.531853 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -51.472 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: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -577.045153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.045153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.158781 (E_RNA) where: Base-Base interactions energy: -419.446 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.010 local terms energy: -157.702602 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -559.441891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.441891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.637137 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.001 local terms energy: -150.471197 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.195 (S_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: 436 Temperature: 1.100000 Total energy: -565.317200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.317200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.739614 (E_RNA) where: Base-Base interactions energy: -406.807 where: short stacking energy: -151.591 Base-Backbone interact. energy: -0.009 local terms energy: -158.923283 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -558.520813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.520813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.952759 (E_RNA) where: Base-Base interactions energy: -409.244 where: short stacking energy: -156.110 Base-Backbone interact. energy: -0.006 local terms energy: -149.702696 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -49.557 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: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -543.292551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.292551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.213296 (E_RNA) where: Base-Base interactions energy: -406.560 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.004 local terms energy: -137.649773 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -45.233 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: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -549.945036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.945036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.603619 (E_RNA) where: Base-Base interactions energy: -407.733 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.028 local terms energy: -142.842894 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -50.798 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: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -503.103886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.103886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.103782 (E_RNA) where: Base-Base interactions energy: -384.637 where: short stacking energy: -147.051 Base-Backbone interact. energy: -0.004 local terms energy: -119.463445 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -42.256 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: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -467.499767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.499767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.625545 (E_RNA) where: Base-Base interactions energy: -356.659 where: short stacking energy: -137.577 Base-Backbone interact. energy: 1.525 local terms energy: -113.491525 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -38.426 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: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -597.572895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.572895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.839594 (E_RNA) where: Base-Base interactions energy: -434.364 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.006 local terms energy: -163.470028 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.267 (S_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: 437 Temperature: 0.950000 Total energy: -590.181669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.181669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.439019 (E_RNA) where: Base-Base interactions energy: -422.603 where: short stacking energy: -165.559 Base-Backbone interact. energy: 2.939 local terms energy: -170.775405 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -51.256 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: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -568.449892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.449892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.736451 (E_RNA) where: Base-Base interactions energy: -411.560 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.021 local terms energy: -157.155413 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -48.413 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: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -582.510693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.510693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.530652 (E_RNA) where: Base-Base interactions energy: -423.276 where: short stacking energy: -160.586 Base-Backbone interact. energy: -0.000 local terms energy: -159.254073 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -563.938926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.938926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.237604 (E_RNA) where: Base-Base interactions energy: -409.296 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.337 local terms energy: -154.604519 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -559.079363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.079363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.420472 (E_RNA) where: Base-Base interactions energy: -410.470 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.294 local terms energy: -148.655971 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -49.617 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: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -559.066837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.066837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.502281 (E_RNA) where: Base-Base interactions energy: -412.610 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.002 local terms energy: -146.889990 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -49.509 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: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -544.231714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.231714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.900273 (E_RNA) where: Base-Base interactions energy: -402.970 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.002 local terms energy: -142.692013 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -516.400967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.400967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.629209 (E_RNA) where: Base-Base interactions energy: -394.873 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.004 local terms energy: -122.751903 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -46.539 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: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -463.877639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.877639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.737062 (E_RNA) where: Base-Base interactions energy: -344.138 where: short stacking energy: -125.418 Base-Backbone interact. energy: 5.811 local terms energy: -126.410228 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -34.290 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: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -597.313038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.313038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.482932 (E_RNA) where: Base-Base interactions energy: -430.148 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.042 local terms energy: -167.293718 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -587.729826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.729826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.931668 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.017 local terms energy: -156.894195 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -581.627393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.627393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.983073 (E_RNA) where: Base-Base interactions energy: -414.730 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.001 local terms energy: -167.252482 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -49.273 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: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -570.336490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.336490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.610954 (E_RNA) where: Base-Base interactions energy: -415.522 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.008 local terms energy: -155.080402 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -568.503268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.503268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.096085 (E_RNA) where: Base-Base interactions energy: -409.643 where: short stacking energy: -158.478 Base-Backbone interact. energy: -0.214 local terms energy: -159.806361 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -557.945053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.945053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.316557 (E_RNA) where: Base-Base interactions energy: -409.982 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.001 local terms energy: -148.333229 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -553.140253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.140253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.421438 (E_RNA) where: Base-Base interactions energy: -408.213 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.001 local terms energy: -146.597340 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -554.373520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.373520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.894009 (E_RNA) where: Base-Base interactions energy: -404.269 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.004 local terms energy: -150.621581 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -48.526 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: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -513.372993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.372993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.022046 (E_RNA) where: Base-Base interactions energy: -385.024 where: short stacking energy: -150.547 Base-Backbone interact. energy: 1.479 local terms energy: -130.477275 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -47.737 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: 438 Temperature: 1.350000 Total energy: -483.569551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.569551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.103270 (E_RNA) where: Base-Base interactions energy: -360.595 where: short stacking energy: -128.713 Base-Backbone interact. energy: -1.129 local terms energy: -125.379101 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -586.881629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.881629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.005438 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.001 local terms energy: -166.766131 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -581.113262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.113262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.350936 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.001 local terms energy: -159.869041 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -51.495 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: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -580.598049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.598049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.785325 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.002 local terms energy: -156.750844 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -572.335647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.335647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.945646 (E_RNA) where: Base-Base interactions energy: -418.988 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.083 local terms energy: -153.874855 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -558.460561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.460561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.746199 (E_RNA) where: Base-Base interactions energy: -410.200 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.000 local terms energy: -148.616856 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -552.483257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.483257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.746499 (E_RNA) where: Base-Base interactions energy: -405.659 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.001 local terms energy: -147.086111 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -48.316 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: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -562.559917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.559917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.661952 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -158.647 Base-Backbone interact. energy: 2.991 local terms energy: -137.005116 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -536.164700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.164700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.479744 (E_RNA) where: Base-Base interactions energy: -381.839 where: short stacking energy: -139.534 Base-Backbone interact. energy: -0.009 local terms energy: -154.631637 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -47.494 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: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -528.800854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.800854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.691357 (E_RNA) where: Base-Base interactions energy: -387.941 where: short stacking energy: -151.361 Base-Backbone interact. energy: -0.001 local terms energy: -141.749090 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -46.183 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: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -473.898424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.898424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.472479 (E_RNA) where: Base-Base interactions energy: -349.903 where: short stacking energy: -130.883 Base-Backbone interact. energy: -0.477 local terms energy: -125.092139 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -38.517 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: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -591.036389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.036389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.211745 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.001 local terms energy: -162.521395 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -48.043 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: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -588.106309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.106309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.437675 (E_RNA) where: Base-Base interactions energy: -429.605 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.239 local terms energy: -158.593699 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -588.819654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.819654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.454620 (E_RNA) where: Base-Base interactions energy: -419.434 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.004 local terms energy: -170.017193 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -573.659241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.659241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.909775 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.010 local terms energy: -163.846096 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -51.131 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: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -566.788944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.788944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.251496 (E_RNA) where: Base-Base interactions energy: -410.386 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.280 local terms energy: -156.585783 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -50.148 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: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -550.855182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.855182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.079170 (E_RNA) where: Base-Base interactions energy: -408.140 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.002 local terms energy: -142.936636 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -48.092 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: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -552.454284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.454284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.641585 (E_RNA) where: Base-Base interactions energy: -410.574 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.006 local terms energy: -143.573493 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -532.499875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.499875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.176250 (E_RNA) where: Base-Base interactions energy: -387.778 where: short stacking energy: -146.522 Base-Backbone interact. energy: -0.003 local terms energy: -146.394619 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -47.967 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: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -538.673813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.673813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.527210 (E_RNA) where: Base-Base interactions energy: -391.353 where: short stacking energy: -140.695 Base-Backbone interact. energy: -0.030 local terms energy: -148.144039 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -46.063 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: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -465.459845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.459845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.698674 (E_RNA) where: Base-Base interactions energy: -356.055 where: short stacking energy: -129.543 Base-Backbone interact. energy: -1.793 local terms energy: -112.849757 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 5.239 (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: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -598.063851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.063851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651038 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.518 local terms energy: -163.276861 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -52.065 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: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -585.872572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.872572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.149349 (E_RNA) where: Base-Base interactions energy: -420.377 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.000 local terms energy: -165.772089 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -49.841 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: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -580.873683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.873683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.272274 (E_RNA) where: Base-Base interactions energy: -422.780 where: short stacking energy: -156.028 Base-Backbone interact. energy: -0.001 local terms energy: -158.490895 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -49.437 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: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -560.780683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.780683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.053780 (E_RNA) where: Base-Base interactions energy: -407.981 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.051 local terms energy: -153.021040 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -48.569 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: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -567.029411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.029411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.676030 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.587 local terms energy: -162.815026 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -557.391419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.391419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.521272 (E_RNA) where: Base-Base interactions energy: -401.801 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.622 local terms energy: -155.189053 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -536.564455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.564455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.703914 (E_RNA) where: Base-Base interactions energy: -398.683 where: short stacking energy: -150.538 Base-Backbone interact. energy: -0.175 local terms energy: -137.845596 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -548.786028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.786028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.990596 (E_RNA) where: Base-Base interactions energy: -394.153 where: short stacking energy: -147.298 Base-Backbone interact. energy: -0.241 local terms energy: -154.596851 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -46.382 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: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -527.947860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.947860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.293965 (E_RNA) where: Base-Base interactions energy: -391.290 where: short stacking energy: -148.647 Base-Backbone interact. energy: 0.335 local terms energy: -137.883561 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -477.736609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.736609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.237207 (E_RNA) where: Base-Base interactions energy: -361.789 where: short stacking energy: -136.561 Base-Backbone interact. energy: -1.374 local terms energy: -115.074264 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -588.123774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.123774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.284066 (E_RNA) where: Base-Base interactions energy: -429.874 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.042 local terms energy: -158.368064 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -48.403 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: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -581.875752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.875752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.998649 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.001 local terms energy: -159.630374 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -576.440711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.440711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.895884 (E_RNA) where: Base-Base interactions energy: -413.679 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.001 local terms energy: -163.215826 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -48.600 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: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -563.607062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.607062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.273501 (E_RNA) where: Base-Base interactions energy: -413.706 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.001 local terms energy: -150.566748 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -48.829 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: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -567.265425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.265425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.100540 (E_RNA) where: Base-Base interactions energy: -407.171 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.001 local terms energy: -160.929309 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -50.523 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: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -559.128620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.128620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.783023 (E_RNA) where: Base-Base interactions energy: -403.990 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.122 local terms energy: -155.825348 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -552.273356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.273356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.516331 (E_RNA) where: Base-Base interactions energy: -394.528 where: short stacking energy: -150.874 Base-Backbone interact. energy: -0.003 local terms energy: -157.984761 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -48.542 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: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -544.519250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.519250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.799627 (E_RNA) where: Base-Base interactions energy: -402.249 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.125 local terms energy: -142.425643 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.280 (S_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: 442 Temperature: 1.300000 Total energy: -544.143617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.143617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.575391 (E_RNA) where: Base-Base interactions energy: -406.526 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.001 local terms energy: -138.304913 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -462.268014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.268014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.949035 (E_RNA) where: Base-Base interactions energy: -357.796 where: short stacking energy: -136.537 Base-Backbone interact. energy: 1.428 local terms energy: -108.580830 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -592.146896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.146896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.398865 (E_RNA) where: Base-Base interactions energy: -418.420 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.001 local terms energy: -173.977834 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -586.483204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.483204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.620286 (E_RNA) where: Base-Base interactions energy: -438.267 where: short stacking energy: -171.358 Base-Backbone interact. energy: -0.001 local terms energy: -148.351766 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -48.728 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: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -580.381573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.381573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.567107 (E_RNA) where: Base-Base interactions energy: -420.122 where: short stacking energy: -160.424 Base-Backbone interact. energy: 0.543 local terms energy: -160.987269 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -51.562 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: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -566.025875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.025875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.753431 (E_RNA) where: Base-Base interactions energy: -418.116 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.001 local terms energy: -150.148060 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -568.080094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.080094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.481848 (E_RNA) where: Base-Base interactions energy: -416.394 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.009 local terms energy: -152.078478 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -52.009 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: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -561.494168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.494168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.055752 (E_RNA) where: Base-Base interactions energy: -407.952 where: short stacking energy: -155.376 Base-Backbone interact. energy: 0.528 local terms energy: -154.631250 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -50.212 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: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -545.628621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.628621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.029179 (E_RNA) where: Base-Base interactions energy: -407.972 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.004 local terms energy: -138.053443 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -46.512 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: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -543.224969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.224969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.582521 (E_RNA) where: Base-Base interactions energy: -399.501 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.022 local terms energy: -145.361936 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -527.226980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.226980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.258844 (E_RNA) where: Base-Base interactions energy: -395.517 where: short stacking energy: -155.465 Base-Backbone interact. energy: 4.419 local terms energy: -137.161700 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -48.892 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: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -486.048048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.048048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.560415 (E_RNA) where: Base-Base interactions energy: -369.737 where: short stacking energy: -141.884 Base-Backbone interact. energy: -1.297 local terms energy: -119.526417 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -597.005314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.005314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.536947 (E_RNA) where: Base-Base interactions energy: -423.544 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.019 local terms energy: -173.974305 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -53.412 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: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -587.783225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.783225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.917651 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.044 local terms energy: -160.867892 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -575.109147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.109147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.662818 (E_RNA) where: Base-Base interactions energy: -424.832 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.001 local terms energy: -150.829337 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -566.348705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.348705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.503232 (E_RNA) where: Base-Base interactions energy: -410.302 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.008 local terms energy: -156.193669 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.155 (S_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: 444 Temperature: 1.100000 Total energy: -559.886194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.886194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.138974 (E_RNA) where: Base-Base interactions energy: -401.993 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.577 local terms energy: -157.568792 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -563.324903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.324903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.493073 (E_RNA) where: Base-Base interactions energy: -409.322 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.017 local terms energy: -154.154331 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -48.244 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: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -558.657294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.657294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.105010 (E_RNA) where: Base-Base interactions energy: -408.760 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.001 local terms energy: -150.521212 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -545.971162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.971162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.049750 (E_RNA) where: Base-Base interactions energy: -400.497 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.005 local terms energy: -145.702790 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -519.418924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.418924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.929984 (E_RNA) where: Base-Base interactions energy: -389.287 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.033 local terms energy: -130.610481 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -47.213 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: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -469.982041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.982041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.547944 (E_RNA) where: Base-Base interactions energy: -348.796 where: short stacking energy: -117.016 Base-Backbone interact. energy: -0.794 local terms energy: -121.957059 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -39.353 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: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -590.836686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.836686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.065267 (E_RNA) where: Base-Base interactions energy: -432.183 where: short stacking energy: -171.640 Base-Backbone interact. energy: -0.003 local terms energy: -158.879396 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -49.852 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -582.686589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.686589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.166816 (E_RNA) where: Base-Base interactions energy: -423.027 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.005 local terms energy: -160.135323 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -49.087 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: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -581.643628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.643628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.159856 (E_RNA) where: Base-Base interactions energy: -422.150 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.122 local terms energy: -159.887828 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -51.403 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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -570.196514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.196514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.282524 (E_RNA) where: Base-Base interactions energy: -416.752 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.157 local terms energy: -153.373765 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.086 (S_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: 445 Temperature: 1.100000 Total energy: -554.517713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.517713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.899047 (E_RNA) where: Base-Base interactions energy: -399.115 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.003 local terms energy: -155.781373 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -47.243 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: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -557.716100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.716100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.999941 (E_RNA) where: Base-Base interactions energy: -407.262 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.003 local terms energy: -150.734956 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -48.025 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: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -548.606243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.606243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.104073 (E_RNA) where: Base-Base interactions energy: -405.555 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.487 local terms energy: -143.062900 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -47.665 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: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -548.825403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.825403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.576180 (E_RNA) where: Base-Base interactions energy: -406.629 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.274 local terms energy: -142.672560 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -48.280 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: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -532.774377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.774377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.191109 (E_RNA) where: Base-Base interactions energy: -388.948 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.001 local terms energy: -145.114757 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -459.762507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.762507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.449306 (E_RNA) where: Base-Base interactions energy: -346.825 where: short stacking energy: -127.086 Base-Backbone interact. energy: -0.279 local terms energy: -114.345524 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -35.281 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: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -589.829161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.829161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.115299 (E_RNA) where: Base-Base interactions energy: -428.835 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.403 local terms energy: -160.877875 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -46.887 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: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -585.640781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.640781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.784833 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.000 local terms energy: -164.124101 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -574.102752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.102752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.939804 (E_RNA) where: Base-Base interactions energy: -414.308 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.002 local terms energy: -160.630676 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -51.004 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: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -571.830272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.830272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.474805 (E_RNA) where: Base-Base interactions energy: -412.714 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.007 local terms energy: -159.754011 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -45.344 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: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -560.104426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.104426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.718360 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.004 local terms energy: -148.973571 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.821 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -549.345202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.345202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.517917 (E_RNA) where: Base-Base interactions energy: -402.393 where: short stacking energy: -150.084 Base-Backbone interact. energy: -0.001 local terms energy: -147.123524 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -48.200 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: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -549.946560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.946560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.407831 (E_RNA) where: Base-Base interactions energy: -399.681 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.003 local terms energy: -150.724042 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -48.359 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: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -540.948868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.948868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.426429 (E_RNA) where: Base-Base interactions energy: -398.200 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.478 local terms energy: -142.748149 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -50.352 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: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -522.808538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.808538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.081925 (E_RNA) where: Base-Base interactions energy: -399.731 where: short stacking energy: -150.992 Base-Backbone interact. energy: -0.008 local terms energy: -123.342830 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -45.421 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: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -472.059570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.059570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.894843 (E_RNA) where: Base-Base interactions energy: -352.470 where: short stacking energy: -124.149 Base-Backbone interact. energy: 2.735 local terms energy: -125.159361 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -10.172 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -37.910 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: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -593.805104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.805104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.848758 (E_RNA) where: Base-Base interactions energy: -432.934 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.004 local terms energy: -160.911322 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -584.346239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.346239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.501449 (E_RNA) where: Base-Base interactions energy: -428.427 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.001 local terms energy: -156.073647 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.155 (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: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -588.133110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.133110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.257884 (E_RNA) where: Base-Base interactions energy: -420.361 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.003 local terms energy: -167.893896 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.569 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: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -566.184191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.184191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.813950 (E_RNA) where: Base-Base interactions energy: -414.994 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.003 local terms energy: -151.817391 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -49.605 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: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -553.016646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.016646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.187697 (E_RNA) where: Base-Base interactions energy: -413.450 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.048 local terms energy: -139.689233 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -46.799 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: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -559.732063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.732063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.987207 (E_RNA) where: Base-Base interactions energy: -403.615 where: short stacking energy: -153.782 Base-Backbone interact. energy: 0.687 local terms energy: -157.059988 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.452 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: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -551.074420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.074420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.449931 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.025 local terms energy: -135.798594 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -49.634 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: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -525.426293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.426293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.750941 (E_RNA) where: Base-Base interactions energy: -394.532 where: short stacking energy: -146.552 Base-Backbone interact. energy: -0.020 local terms energy: -132.918814 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -531.293504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.293504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.565997 (E_RNA) where: Base-Base interactions energy: -393.663 where: short stacking energy: -147.359 Base-Backbone interact. energy: -0.040 local terms energy: -137.863348 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -46.810 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: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -474.538439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.538439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.235522 (E_RNA) where: Base-Base interactions energy: -348.923 where: short stacking energy: -123.507 Base-Backbone interact. energy: -0.265 local terms energy: -126.048121 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -36.370 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: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -589.908164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.908164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.118545 (E_RNA) where: Base-Base interactions energy: -427.545 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.002 local terms energy: -162.571899 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -51.398 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: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -578.107956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.107956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.395375 (E_RNA) where: Base-Base interactions energy: -424.791 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.029 local terms energy: -153.575305 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -47.845 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: 448 Temperature: 1.000000 Total energy: -585.145865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.145865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.392258 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.033 local terms energy: -157.583337 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -47.477 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: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -582.898764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.898764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.351302 (E_RNA) where: Base-Base interactions energy: -423.092 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.003 local terms energy: -160.256494 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -48.771 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: 448 Temperature: 1.100000 Total energy: -564.834782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.834782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.119379 (E_RNA) where: Base-Base interactions energy: -412.466 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.003 local terms energy: -152.651107 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.153 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: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -554.075276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.075276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.805208 (E_RNA) where: Base-Base interactions energy: -394.438 where: short stacking energy: -150.871 Base-Backbone interact. energy: 0.254 local terms energy: -160.726812 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -540.505612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.505612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.201956 (E_RNA) where: Base-Base interactions energy: -402.678 where: short stacking energy: -151.833 Base-Backbone interact. energy: -0.052 local terms energy: -138.471621 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -44.578 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: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -553.174605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.174605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.405908 (E_RNA) where: Base-Base interactions energy: -409.684 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.289 local terms energy: -143.433413 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -47.898 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: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -540.402680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.402680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.207492 (E_RNA) where: Base-Base interactions energy: -397.213 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.208 local terms energy: -143.786712 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -48.451 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: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -476.290645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.290645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.240003 (E_RNA) where: Base-Base interactions energy: -351.480 where: short stacking energy: -129.968 Base-Backbone interact. energy: -0.283 local terms energy: -129.476813 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -578.907270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.907270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.977494 (E_RNA) where: Base-Base interactions energy: -421.319 where: short stacking energy: -160.262 Base-Backbone interact. energy: -0.000 local terms energy: -157.657684 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.070 (S_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: 449 Temperature: 0.950000 Total energy: -580.636526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.636526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.005764 (E_RNA) where: Base-Base interactions energy: -420.103 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.010 local terms energy: -160.893172 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -49.357 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: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -581.547569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.547569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.988825 (E_RNA) where: Base-Base interactions energy: -417.786 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.045 local terms energy: -164.158322 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -567.265054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.265054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.871626 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.001 local terms energy: -157.463351 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -567.307221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.307221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.621045 (E_RNA) where: Base-Base interactions energy: -416.859 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.003 local terms energy: -150.758953 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.562 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: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -556.212215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.212215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.547595 (E_RNA) where: Base-Base interactions energy: -409.378 where: short stacking energy: -156.787 Base-Backbone interact. energy: -0.022 local terms energy: -147.223912 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -539.814372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.814372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.432044 (E_RNA) where: Base-Base interactions energy: -394.002 where: short stacking energy: -150.626 Base-Backbone interact. energy: 2.263 local terms energy: -148.693419 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -49.212 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: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -544.739044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.739044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.889246 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.024 local terms energy: -140.597967 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -541.042467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.042467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.668192 (E_RNA) where: Base-Base interactions energy: -398.012 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.280 local terms energy: -143.376719 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -47.891 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: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -493.422247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.422247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.423178 (E_RNA) where: Base-Base interactions energy: -383.834 where: short stacking energy: -144.141 Base-Backbone interact. energy: 3.193 local terms energy: -114.781715 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -7.959 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -589.844966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.844966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.016503 (E_RNA) where: Base-Base interactions energy: -428.153 where: short stacking energy: -165.637 Base-Backbone interact. energy: -1.468 local terms energy: -160.395643 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -49.322 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: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -589.366952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.366952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.818641 (E_RNA) where: Base-Base interactions energy: -425.877 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.008 local terms energy: -164.328320 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -577.632922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.632922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.508140 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.001 local terms energy: -159.849191 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -580.692278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.692278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.878756 (E_RNA) where: Base-Base interactions energy: -423.578 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.290 local terms energy: -157.011427 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -49.106 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: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -549.974922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.974922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.208855 (E_RNA) where: Base-Base interactions energy: -411.874 where: short stacking energy: -154.678 Base-Backbone interact. energy: -0.007 local terms energy: -138.327606 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -555.622074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.622074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.090466 (E_RNA) where: Base-Base interactions energy: -402.305 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.001 local terms energy: -153.784550 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -47.571 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: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -554.068093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.068093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.330694 (E_RNA) where: Base-Base interactions energy: -404.621 where: short stacking energy: -150.832 Base-Backbone interact. energy: -0.003 local terms energy: -149.706861 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.201 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: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -532.565928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.565928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.844249 (E_RNA) where: Base-Base interactions energy: -397.730 where: short stacking energy: -149.492 Base-Backbone interact. energy: -0.158 local terms energy: -135.494401 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -531.923985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.923985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.742237 (E_RNA) where: Base-Base interactions energy: -397.623 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.012 local terms energy: -135.106844 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -47.171 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: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -494.203352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.203352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.878385 (E_RNA) where: Base-Base interactions energy: -375.859 where: short stacking energy: -141.691 Base-Backbone interact. energy: 1.438 local terms energy: -121.457452 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -588.097233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.097233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.280666 (E_RNA) where: Base-Base interactions energy: -432.855 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.001 local terms energy: -155.424575 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -50.262 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: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -582.807781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.807781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.047068 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.001 local terms energy: -154.239811 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -574.755677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.755677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.262188 (E_RNA) where: Base-Base interactions energy: -424.507 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.163 local terms energy: -150.592325 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -49.459 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: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -565.512298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.512298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.906299 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.013 local terms energy: -159.445090 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -49.686 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: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -575.957493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.957493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.101324 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -155.346 Base-Backbone interact. energy: 0.343 local terms energy: -165.247809 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -47.559 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: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -556.216734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.216734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.537590 (E_RNA) where: Base-Base interactions energy: -417.153 where: short stacking energy: -160.900 Base-Backbone interact. energy: -0.002 local terms energy: -139.382077 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -47.585 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: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -548.756959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.756959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.009683 (E_RNA) where: Base-Base interactions energy: -401.130 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.576 local terms energy: -148.304058 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -49.321 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: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -540.707182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.707182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.851451 (E_RNA) where: Base-Base interactions energy: -395.353 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.009 local terms energy: -146.488696 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -48.594 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: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -529.710488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.710488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.044817 (E_RNA) where: Base-Base interactions energy: -387.359 where: short stacking energy: -144.126 Base-Backbone interact. energy: -0.013 local terms energy: -142.673130 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -47.806 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: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -471.819690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.819690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.272864 (E_RNA) where: Base-Base interactions energy: -359.120 where: short stacking energy: -132.635 Base-Backbone interact. energy: 2.934 local terms energy: -116.087132 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -36.205 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: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -586.605670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.605670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.699475 (E_RNA) where: Base-Base interactions energy: -423.902 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.575 local terms energy: -162.222134 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.094 (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: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -581.778694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.778694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.263159 (E_RNA) where: Base-Base interactions energy: -422.266 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.009 local terms energy: -159.988292 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -584.888217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.888217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.193176 (E_RNA) where: Base-Base interactions energy: -422.785 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.042 local terms energy: -162.586495 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -561.076240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.076240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.559947 (E_RNA) where: Base-Base interactions energy: -409.787 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.147 local terms energy: -151.626051 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.210 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: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -572.621548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.621548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.179936 (E_RNA) where: Base-Base interactions energy: -409.337 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.001 local terms energy: -163.842113 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -51.367 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -554.567673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.567673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.900435 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.064 local terms energy: -138.474766 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -545.112495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.112495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.011750 (E_RNA) where: Base-Base interactions energy: -400.913 where: short stacking energy: -154.935 Base-Backbone interact. energy: -0.003 local terms energy: -145.095707 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -48.165 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: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -533.504053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.504053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.836410 (E_RNA) where: Base-Base interactions energy: -396.358 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.123 local terms energy: -137.355602 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -47.560 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: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -527.149463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.149463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.534215 (E_RNA) where: Base-Base interactions energy: -387.875 where: short stacking energy: -139.358 Base-Backbone interact. energy: -0.015 local terms energy: -140.322361 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -471.245036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.245036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.124913 (E_RNA) where: Base-Base interactions energy: -344.459 where: short stacking energy: -121.810 Base-Backbone interact. energy: 0.695 local terms energy: -129.360842 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -36.514 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: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -583.698316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.698316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.865488 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.000 local terms energy: -159.697436 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -591.984668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.984668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.496572 (E_RNA) where: Base-Base interactions energy: -428.089 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.002 local terms energy: -164.405610 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -583.956739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.956739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.341291 (E_RNA) where: Base-Base interactions energy: -423.619 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.003 local terms energy: -160.720146 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.035 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: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -566.304998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.304998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.423667 (E_RNA) where: Base-Base interactions energy: -417.203 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.001 local terms energy: -149.219558 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.119 (S_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: 453 Temperature: 1.100000 Total energy: -566.737003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.737003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.755537 (E_RNA) where: Base-Base interactions energy: -418.765 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.004 local terms energy: -148.385483 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -563.974560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.974560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.426387 (E_RNA) where: Base-Base interactions energy: -412.209 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.740 local terms energy: -151.478214 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -47.943 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: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -552.561075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.561075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.628881 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.050 local terms energy: -132.496420 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -47.637 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: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -521.769173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.769173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.270619 (E_RNA) where: Base-Base interactions energy: -391.453 where: short stacking energy: -146.372 Base-Backbone interact. energy: -0.008 local terms energy: -130.809270 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -528.086941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.086941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.093779 (E_RNA) where: Base-Base interactions energy: -386.920 where: short stacking energy: -149.629 Base-Backbone interact. energy: -0.003 local terms energy: -142.171074 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -46.047 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: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -484.658634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.658634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.023462 (E_RNA) where: Base-Base interactions energy: -369.111 where: short stacking energy: -140.874 Base-Backbone interact. energy: 3.667 local terms energy: -121.579434 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -593.806271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.806271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.205997 (E_RNA) where: Base-Base interactions energy: -431.309 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.003 local terms energy: -162.894549 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.809 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: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -569.657535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.657535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.675613 (E_RNA) where: Base-Base interactions energy: -426.150 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.003 local terms energy: -143.522133 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -46.339 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: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -578.878852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.878852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.063724 (E_RNA) where: Base-Base interactions energy: -419.919 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.000 local terms energy: -159.143890 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -50.806 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: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -576.957819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.957819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.592452 (E_RNA) where: Base-Base interactions energy: -418.172 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.003 local terms energy: -159.428674 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -573.082766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.082766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.640297 (E_RNA) where: Base-Base interactions energy: -411.609 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.006 local terms energy: -162.025796 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -48.840 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: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -554.723141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.723141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.150425 (E_RNA) where: Base-Base interactions energy: -400.486 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.001 local terms energy: -155.587787 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -543.197489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.197489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.815691 (E_RNA) where: Base-Base interactions energy: -395.487 where: short stacking energy: -145.627 Base-Backbone interact. energy: -0.306 local terms energy: -148.680208 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -543.509694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.509694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.264685 (E_RNA) where: Base-Base interactions energy: -406.717 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.019 local terms energy: -137.610557 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -529.537136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.537136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.686872 (E_RNA) where: Base-Base interactions energy: -390.637 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.243 local terms energy: -138.806799 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -48.848 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: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -479.527033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.527033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.353415 (E_RNA) where: Base-Base interactions energy: -345.616 where: short stacking energy: -129.806 Base-Backbone interact. energy: -0.754 local terms energy: -135.982802 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. 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: -590.923853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.923853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.318181 (E_RNA) where: Base-Base interactions energy: -432.178 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.003 local terms energy: -159.136818 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -580.289986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.289986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.589066 (E_RNA) where: Base-Base interactions energy: -422.265 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.041 local terms energy: -158.282805 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -575.193363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.193363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.704799 (E_RNA) where: Base-Base interactions energy: -419.471 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.000 local terms energy: -156.233500 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -576.712478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.712478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.979054 (E_RNA) where: Base-Base interactions energy: -419.083 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.004 local terms energy: -158.826184 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -572.973015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.973015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.560278 (E_RNA) where: Base-Base interactions energy: -419.723 where: short stacking energy: -156.152 Base-Backbone interact. energy: -0.003 local terms energy: -153.834302 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -48.253 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: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -543.006609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.006609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.389871 (E_RNA) where: Base-Base interactions energy: -399.765 where: short stacking energy: -152.515 Base-Backbone interact. energy: -0.385 local terms energy: -143.255199 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -544.332319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.332319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.598300 (E_RNA) where: Base-Base interactions energy: -403.643 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.027 local terms energy: -141.890667 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -546.899459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.899459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.194480 (E_RNA) where: Base-Base interactions energy: -389.075 where: short stacking energy: -145.726 Base-Backbone interact. energy: -0.001 local terms energy: -158.117798 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.206 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: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -538.464337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.464337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.807758 (E_RNA) where: Base-Base interactions energy: -394.470 where: short stacking energy: -151.094 Base-Backbone interact. energy: -0.261 local terms energy: -144.186013 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -474.018267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.018267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.488448 (E_RNA) where: Base-Base interactions energy: -373.500 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.229 local terms energy: -100.760053 where: bonds (distance) C4'-P energy: 1.946 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -39.151 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: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -591.521600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.521600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.888073 (E_RNA) where: Base-Base interactions energy: -421.296 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.041 local terms energy: -170.550754 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -49.581 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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -584.289732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.289732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.478009 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.006 local terms energy: -156.518173 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -577.320651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.320651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.753639 (E_RNA) where: Base-Base interactions energy: -419.235 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.004 local terms energy: -158.514103 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -50.046 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: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -567.113500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.113500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.647813 (E_RNA) where: Base-Base interactions energy: -405.659 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.126 local terms energy: -161.918898 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -543.636178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.636178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.854018 (E_RNA) where: Base-Base interactions energy: -398.321 where: short stacking energy: -150.433 Base-Backbone interact. energy: -0.132 local terms energy: -145.400621 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -559.567025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.567025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.944085 (E_RNA) where: Base-Base interactions energy: -412.287 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.003 local terms energy: -147.653692 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -52.867 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: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -549.227874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.227874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.664495 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.004 local terms energy: -136.779994 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -544.837493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.837493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.435489 (E_RNA) where: Base-Base interactions energy: -393.335 where: short stacking energy: -153.462 Base-Backbone interact. energy: -0.012 local terms energy: -152.123979 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -538.984870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.984870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.486516 (E_RNA) where: Base-Base interactions energy: -394.470 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.007 local terms energy: -145.009320 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -49.825 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: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -481.005466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.005466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.835854 (E_RNA) where: Base-Base interactions energy: -363.103 where: short stacking energy: -133.988 Base-Backbone interact. energy: 2.193 local terms energy: -120.926041 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -38.441 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: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -597.375529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.375529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.509229 (E_RNA) where: Base-Base interactions energy: -433.560 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.004 local terms energy: -163.944883 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -581.724346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.724346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.921291 (E_RNA) where: Base-Base interactions energy: -427.452 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.000 local terms energy: -154.469228 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -49.335 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: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -575.101509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.101509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.508644 (E_RNA) where: Base-Base interactions energy: -412.083 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.744 local terms energy: -162.681860 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -49.911 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: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -565.961414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.961414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.896899 (E_RNA) where: Base-Base interactions energy: -409.039 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.624 local terms energy: -157.618528 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -538.438380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.438380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.044584 (E_RNA) where: Base-Base interactions energy: -403.545 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.149 local terms energy: -135.964177 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -547.360469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.360469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.901904 (E_RNA) where: Base-Base interactions energy: -405.248 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.002 local terms energy: -142.651582 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -49.333 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: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -539.008016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.008016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.890706 (E_RNA) where: Base-Base interactions energy: -399.494 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.006 local terms energy: -140.391462 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -48.375 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: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -539.152968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.152968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.901512 (E_RNA) where: Base-Base interactions energy: -400.412 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.010 local terms energy: -139.540654 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -542.499656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.499656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.070043 (E_RNA) where: Base-Base interactions energy: -402.301 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.167 local terms energy: -140.602002 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -48.373 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: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -498.810975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.810975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.556648 (E_RNA) where: Base-Base interactions energy: -363.287 where: short stacking energy: -130.924 Base-Backbone interact. energy: 0.496 local terms energy: -139.218048 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -587.280943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.280943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.450853 (E_RNA) where: Base-Base interactions energy: -421.520 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.012 local terms energy: -165.918497 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -586.776035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.776035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.258504 (E_RNA) where: Base-Base interactions energy: -421.219 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.001 local terms energy: -166.038376 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -50.034 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: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -571.794443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.794443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.504196 (E_RNA) where: Base-Base interactions energy: -414.006 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.003 local terms energy: -158.495321 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -50.208 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: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -569.027082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.027082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.432026 (E_RNA) where: Base-Base interactions energy: -408.950 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.001 local terms energy: -160.481970 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -48.209 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: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -543.440314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.440314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.108418 (E_RNA) where: Base-Base interactions energy: -401.179 where: short stacking energy: -148.469 Base-Backbone interact. energy: -0.014 local terms energy: -142.916009 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -547.539708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.539708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.618644 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.006 local terms energy: -130.262836 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.079 (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: 458 Temperature: 1.200000 Total energy: -551.934882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.934882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.461613 (E_RNA) where: Base-Base interactions energy: -400.926 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.003 local terms energy: -151.532260 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -49.881 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: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -546.148781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.148781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.211683 (E_RNA) where: Base-Base interactions energy: -396.777 where: short stacking energy: -152.098 Base-Backbone interact. energy: 0.373 local terms energy: -150.807536 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -540.518709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.518709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.661545 (E_RNA) where: Base-Base interactions energy: -401.856 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.004 local terms energy: -139.801214 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -49.988 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: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -479.514615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.514615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.069618 (E_RNA) where: Base-Base interactions energy: -357.081 where: short stacking energy: -134.653 Base-Backbone interact. energy: 0.840 local terms energy: -127.342096 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -581.990653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.990653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.381211 (E_RNA) where: Base-Base interactions energy: -424.039 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.002 local terms energy: -158.340222 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -49.646 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: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -576.336410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.336410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.095070 (E_RNA) where: Base-Base interactions energy: -414.866 where: short stacking energy: -157.116 Base-Backbone interact. energy: 0.077 local terms energy: -162.305778 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -51.905 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: 459 Temperature: 1.000000 Total energy: -583.994136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.994136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.176286 (E_RNA) where: Base-Base interactions energy: -423.316 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.684 local terms energy: -160.176745 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -49.929 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: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -550.656539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.656539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.259602 (E_RNA) where: Base-Base interactions energy: -402.349 where: short stacking energy: -152.853 Base-Backbone interact. energy: -0.008 local terms energy: -148.998825 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -565.843041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.843041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.372044 (E_RNA) where: Base-Base interactions energy: -419.805 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.011 local terms energy: -146.555979 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -47.507 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: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -557.750228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.750228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.684909 (E_RNA) where: Base-Base interactions energy: -405.379 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.015 local terms energy: -153.290650 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -50.572 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: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -539.611585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.611585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.947839 (E_RNA) where: Base-Base interactions energy: -401.658 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.250 local terms energy: -138.039858 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -47.113 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: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -540.345424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.345424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.389492 (E_RNA) where: Base-Base interactions energy: -402.614 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.002 local terms energy: -139.112560 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -530.558144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.558144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.366474 (E_RNA) where: Base-Base interactions energy: -391.505 where: short stacking energy: -138.611 Base-Backbone interact. energy: 8.550 local terms energy: -148.411526 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -50.067 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: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -482.003276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.003276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.914286 (E_RNA) where: Base-Base interactions energy: -371.093 where: short stacking energy: -132.902 Base-Backbone interact. energy: 1.209 local terms energy: -114.030764 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -590.899183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.899183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.269699 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.001 local terms energy: -166.004677 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.356 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: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -570.641250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.641250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.978164 (E_RNA) where: Base-Base interactions energy: -415.144 where: short stacking energy: -154.228 Base-Backbone interact. energy: 0.119 local terms energy: -155.952889 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -50.152 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: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -558.563369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.563369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.980011 (E_RNA) where: Base-Base interactions energy: -413.610 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.059 local terms energy: -145.311386 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -577.384914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.384914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.660287 (E_RNA) where: Base-Base interactions energy: -423.400 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.008 local terms energy: -154.252555 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -49.963 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: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -565.254447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.254447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.693704 (E_RNA) where: Base-Base interactions energy: -408.967 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.002 local terms energy: -156.724265 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -50.297 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: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -557.402588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.402588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.500206 (E_RNA) where: Base-Base interactions energy: -412.927 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.001 local terms energy: -144.572138 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -552.408766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.408766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.677468 (E_RNA) where: Base-Base interactions energy: -407.242 where: short stacking energy: -150.231 Base-Backbone interact. energy: 0.049 local terms energy: -145.948759 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -546.561158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.561158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.861210 (E_RNA) where: Base-Base interactions energy: -407.271 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.003 local terms energy: -139.586824 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -49.704 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: 460 Temperature: 1.300000 Total energy: -492.668574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.668574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.628278 (E_RNA) where: Base-Base interactions energy: -366.011 where: short stacking energy: -136.757 Base-Backbone interact. energy: -0.223 local terms energy: -129.394856 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -529.119852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.119852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.239468 (E_RNA) where: Base-Base interactions energy: -384.878 where: short stacking energy: -143.411 Base-Backbone interact. energy: -0.009 local terms energy: -145.352417 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -48.004 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: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -588.748563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.748563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.882276 (E_RNA) where: Base-Base interactions energy: -429.304 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.001 local terms energy: -159.577809 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.134 (S_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: 461 Temperature: 0.950000 Total energy: -568.782080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.782080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.988000 (E_RNA) where: Base-Base interactions energy: -415.546 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.100 local terms energy: -153.341615 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -44.619 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: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -565.120831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.120831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.740743 (E_RNA) where: Base-Base interactions energy: -408.934 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.289 local terms energy: -156.944814 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -580.528685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.528685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.997270 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.008 local terms energy: -157.123541 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -49.905 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: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -564.440710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.440710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.630006 (E_RNA) where: Base-Base interactions energy: -408.390 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.002 local terms energy: -156.238089 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -49.777 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: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -560.336942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.336942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.543753 (E_RNA) where: Base-Base interactions energy: -416.048 where: short stacking energy: -158.492 Base-Backbone interact. energy: 1.757 local terms energy: -146.253160 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -48.099 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: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -561.070607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.070607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.605504 (E_RNA) where: Base-Base interactions energy: -402.958 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.005 local terms energy: -158.642270 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -51.155 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: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -543.707514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.707514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.860138 (E_RNA) where: Base-Base interactions energy: -399.911 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.008 local terms energy: -143.941553 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -48.047 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: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -477.730289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.730289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.247679 (E_RNA) where: Base-Base interactions energy: -351.610 where: short stacking energy: -131.757 Base-Backbone interact. energy: 5.210 local terms energy: -132.930727 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -518.594900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.594900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.205250 (E_RNA) where: Base-Base interactions energy: -376.667 where: short stacking energy: -145.125 Base-Backbone interact. energy: -0.009 local terms energy: -142.529894 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -50.375 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: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -571.850323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.850323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.041777 (E_RNA) where: Base-Base interactions energy: -412.126 where: short stacking energy: -147.569 Base-Backbone interact. energy: -0.067 local terms energy: -161.088139 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -586.233090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.233090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.445114 (E_RNA) where: Base-Base interactions energy: -424.404 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.001 local terms energy: -162.040770 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -50.078 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: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -584.179349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.179349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.245352 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.422 local terms energy: -164.964411 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -51.785 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: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -564.350884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.350884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.574893 (E_RNA) where: Base-Base interactions energy: -409.204 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.009 local terms energy: -155.361838 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -50.170 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: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -564.999293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.999293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.160950 (E_RNA) where: Base-Base interactions energy: -413.826 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.001 local terms energy: -151.333684 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -48.992 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: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -565.073830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.073830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.797523 (E_RNA) where: Base-Base interactions energy: -412.758 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.001 local terms energy: -153.038306 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -48.887 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: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -549.255729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.255729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.491648 (E_RNA) where: Base-Base interactions energy: -402.353 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.002 local terms energy: -147.136456 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.448 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: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -540.394399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.394399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.430738 (E_RNA) where: Base-Base interactions energy: -399.172 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.022 local terms energy: -142.236723 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -48.435 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: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -553.553681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.553681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.036042 (E_RNA) where: Base-Base interactions energy: -404.589 where: short stacking energy: -157.936 Base-Backbone interact. energy: 2.484 local terms energy: -151.930953 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -45.460 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: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -475.414171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.414171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.352772 (E_RNA) where: Base-Base interactions energy: -360.320 where: short stacking energy: -132.677 Base-Backbone interact. energy: 1.752 local terms energy: -117.784712 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -37.598 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: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -574.518684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.518684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.835248 (E_RNA) where: Base-Base interactions energy: -413.787 where: short stacking energy: -158.707 Base-Backbone interact. energy: 0.795 local terms energy: -162.537879 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -581.267611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.267611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.470926 (E_RNA) where: Base-Base interactions energy: -419.478 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.000 local terms energy: -161.993166 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -48.427 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: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -571.920095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.920095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.274312 (E_RNA) where: Base-Base interactions energy: -409.791 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.002 local terms energy: -162.481432 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -48.978 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: 463 Temperature: 1.050000 Total energy: -577.503761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.503761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.592524 (E_RNA) where: Base-Base interactions energy: -414.860 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.001 local terms energy: -162.731005 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -554.504301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.504301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.958353 (E_RNA) where: Base-Base interactions energy: -405.969 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.005 local terms energy: -148.984544 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -50.232 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: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -548.051380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.051380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.613763 (E_RNA) where: Base-Base interactions energy: -404.163 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.042 local terms energy: -144.408869 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -47.364 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: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -546.456755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.456755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.691062 (E_RNA) where: Base-Base interactions energy: -401.018 where: short stacking energy: -155.607 Base-Backbone interact. energy: -0.001 local terms energy: -145.671920 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -539.378565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.378565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.915495 (E_RNA) where: Base-Base interactions energy: -395.445 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.003 local terms energy: -144.467534 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -47.343 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: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -537.671146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.671146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.456483 (E_RNA) where: Base-Base interactions energy: -396.061 where: short stacking energy: -147.605 Base-Backbone interact. energy: -0.604 local terms energy: -141.791285 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -46.641 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: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -470.565995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.565995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.732078 (E_RNA) where: Base-Base interactions energy: -353.076 where: short stacking energy: -128.865 Base-Backbone interact. energy: 0.511 local terms energy: -120.402919 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -590.331602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.331602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.668508 (E_RNA) where: Base-Base interactions energy: -426.362 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.242 local terms energy: -164.064562 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -51.737 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: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -562.407029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.407029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.079569 (E_RNA) where: Base-Base interactions energy: -411.387 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.115 local terms energy: -151.577940 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -47.764 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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -582.749396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.749396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.978660 (E_RNA) where: Base-Base interactions energy: -413.542 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.312 local terms energy: -169.124590 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -49.878 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: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -579.284597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.284597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.680903 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.007 local terms energy: -152.011267 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -551.575201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.575201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.285968 (E_RNA) where: Base-Base interactions energy: -406.618 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.035 local terms energy: -145.772424 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -538.924128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.924128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.256905 (E_RNA) where: Base-Base interactions energy: -397.379 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.004 local terms energy: -141.873610 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -47.433 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: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -547.160419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.160419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.579146 (E_RNA) where: Base-Base interactions energy: -402.628 where: short stacking energy: -153.052 Base-Backbone interact. energy: -0.004 local terms energy: -144.946974 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -48.525 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: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -550.036400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.036400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.294472 (E_RNA) where: Base-Base interactions energy: -410.894 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.088 local terms energy: -139.312299 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -46.432 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: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -550.099628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.099628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.351182 (E_RNA) where: Base-Base interactions energy: -409.232 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.002 local terms energy: -141.116863 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -464.844296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.844296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.481949 (E_RNA) where: Base-Base interactions energy: -346.813 where: short stacking energy: -128.758 Base-Backbone interact. energy: 1.557 local terms energy: -121.225809 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -34.771 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: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -594.500729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.500729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.652143 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.004 local terms energy: -166.636615 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -584.265795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.265795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.609357 (E_RNA) where: Base-Base interactions energy: -434.699 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.004 local terms energy: -149.907064 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -51.146 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: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -562.784055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.784055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.892990 (E_RNA) where: Base-Base interactions energy: -402.246 where: short stacking energy: -151.671 Base-Backbone interact. energy: -0.352 local terms energy: -162.285640 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -565.086019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.086019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.178697 (E_RNA) where: Base-Base interactions energy: -412.737 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.006 local terms energy: -152.485300 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -569.018439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.018439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.442594 (E_RNA) where: Base-Base interactions energy: -403.941 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.238 local terms energy: -165.262743 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -49.877 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: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -563.477258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.477258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.860601 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.014 local terms energy: -151.465655 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -49.606 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: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -548.241897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.241897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.962563 (E_RNA) where: Base-Base interactions energy: -410.041 where: short stacking energy: -159.059 Base-Backbone interact. energy: 0.173 local terms energy: -139.094374 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -543.549143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.549143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.458000 (E_RNA) where: Base-Base interactions energy: -395.606 where: short stacking energy: -146.045 Base-Backbone interact. energy: -0.001 local terms energy: -148.851070 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -49.064 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: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -540.875542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.875542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.470026 (E_RNA) where: Base-Base interactions energy: -398.934 where: short stacking energy: -153.810 Base-Backbone interact. energy: -0.001 local terms energy: -142.535178 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -46.586 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: 465 Temperature: 1.350000 Total energy: -472.325957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.325957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.473739 (E_RNA) where: Base-Base interactions energy: -351.052 where: short stacking energy: -131.802 Base-Backbone interact. energy: -0.248 local terms energy: -123.173334 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -37.751 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: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -593.886471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.886471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.130292 (E_RNA) where: Base-Base interactions energy: -426.561 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.016 local terms energy: -167.552843 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.444 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: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -589.658914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.658914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.867369 (E_RNA) where: Base-Base interactions energy: -424.293 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.631 local terms energy: -164.943110 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -47.542 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: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -570.639843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.639843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.216158 (E_RNA) where: Base-Base interactions energy: -417.797 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.003 local terms energy: -153.415921 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -47.993 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: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -546.404725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.404725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.121580 (E_RNA) where: Base-Base interactions energy: -410.532 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.167 local terms energy: -138.091672 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -567.812772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.812772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.119228 (E_RNA) where: Base-Base interactions energy: -416.295 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.002 local terms energy: -151.821848 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -50.016 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: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -577.079796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.079796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.652773 (E_RNA) where: Base-Base interactions energy: -416.316 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.415 local terms energy: -160.921390 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -542.335343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.335343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.236576 (E_RNA) where: Base-Base interactions energy: -402.569 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.122 local terms energy: -140.544755 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -47.156 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: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -539.749812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.749812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.267913 (E_RNA) where: Base-Base interactions energy: -406.429 where: short stacking energy: -153.520 Base-Backbone interact. energy: -0.162 local terms energy: -133.677748 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -48.805 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: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -539.171263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.171263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.648709 (E_RNA) where: Base-Base interactions energy: -400.973 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.004 local terms energy: -138.671694 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -47.876 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: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -471.470230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.470230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.572338 (E_RNA) where: Base-Base interactions energy: -337.256 where: short stacking energy: -123.674 Base-Backbone interact. energy: -1.046 local terms energy: -135.270977 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 2.102 (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: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -595.574406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.574406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.791814 (E_RNA) where: Base-Base interactions energy: -426.921 where: short stacking energy: -165.640 Base-Backbone interact. energy: 2.568 local terms energy: -171.439126 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -50.624 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: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -579.946811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.946811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.338098 (E_RNA) where: Base-Base interactions energy: -422.113 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.002 local terms energy: -158.223789 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -50.944 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: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -582.610856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.610856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.000201 (E_RNA) where: Base-Base interactions energy: -421.369 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.028 local terms energy: -161.603680 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -568.813976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.813976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.888515 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.005 local terms energy: -149.200931 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -51.275 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: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -533.984803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.984803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.757396 (E_RNA) where: Base-Base interactions energy: -401.630 where: short stacking energy: -148.676 Base-Backbone interact. energy: 0.284 local terms energy: -133.411258 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -45.011 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: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -555.960194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.960194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.301176 (E_RNA) where: Base-Base interactions energy: -410.179 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.001 local terms energy: -146.121321 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -50.333 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: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -563.971605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.971605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.223829 (E_RNA) where: Base-Base interactions energy: -410.234 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.002 local terms energy: -153.987543 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -552.262943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.262943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.554823 (E_RNA) where: Base-Base interactions energy: -399.915 where: short stacking energy: -150.859 Base-Backbone interact. energy: -0.001 local terms energy: -152.638489 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -50.221 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: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -538.026603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.026603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.030288 (E_RNA) where: Base-Base interactions energy: -394.809 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.007 local terms energy: -144.214207 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -48.746 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: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -470.617810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.617810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.436704 (E_RNA) where: Base-Base interactions energy: -343.078 where: short stacking energy: -124.386 Base-Backbone interact. energy: 0.149 local terms energy: -129.507687 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -40.228 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: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -592.637239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.637239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.544536 (E_RNA) where: Base-Base interactions energy: -430.048 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.009 local terms energy: -163.488227 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -577.465830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.465830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.830286 (E_RNA) where: Base-Base interactions energy: -420.345 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.001 local terms energy: -157.484668 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -50.924 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: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -575.428845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.428845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.595968 (E_RNA) where: Base-Base interactions energy: -421.163 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.003 local terms energy: -154.429680 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -567.182931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.182931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.482124 (E_RNA) where: Base-Base interactions energy: -412.640 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.011 local terms energy: -154.959758 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -537.619004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.619004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.923982 (E_RNA) where: Base-Base interactions energy: -388.192 where: short stacking energy: -143.175 Base-Backbone interact. energy: -0.151 local terms energy: -149.581362 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -572.695641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.695641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.245485 (E_RNA) where: Base-Base interactions energy: -416.659 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.001 local terms energy: -156.585698 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -51.199 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: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -558.408958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.408958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.550341 (E_RNA) where: Base-Base interactions energy: -404.805 where: short stacking energy: -154.485 Base-Backbone interact. energy: -0.124 local terms energy: -153.621446 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -48.266 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: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -551.002217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.002217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.344404 (E_RNA) where: Base-Base interactions energy: -398.784 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.007 local terms energy: -152.552937 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -49.310 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: 468 Temperature: 1.300000 Total energy: -516.730313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.730313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.527525 (E_RNA) where: Base-Base interactions energy: -390.257 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.009 local terms energy: -127.261402 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -48.248 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: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -456.782632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.782632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.512285 (E_RNA) where: Base-Base interactions energy: -338.409 where: short stacking energy: -125.113 Base-Backbone interact. energy: 1.704 local terms energy: -126.807281 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -592.842283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.842283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.124527 (E_RNA) where: Base-Base interactions energy: -430.867 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.003 local terms energy: -162.254225 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -52.532 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: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -586.632086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.632086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.762072 (E_RNA) where: Base-Base interactions energy: -416.901 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.000 local terms energy: -169.860611 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -583.653604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.653604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.973922 (E_RNA) where: Base-Base interactions energy: -420.653 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.005 local terms energy: -163.315130 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -49.708 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: 469 Temperature: 1.050000 Total energy: -573.004218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.004218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.299685 (E_RNA) where: Base-Base interactions energy: -421.877 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.001 local terms energy: -155.252692 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.831 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -551.198620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.198620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.524680 (E_RNA) where: Base-Base interactions energy: -398.605 where: short stacking energy: -148.566 Base-Backbone interact. energy: 0.227 local terms energy: -153.146824 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -46.645 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: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -553.386455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.386455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.113727 (E_RNA) where: Base-Base interactions energy: -406.919 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.575 local terms energy: -146.620282 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -46.556 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: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -551.032820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.032820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.290106 (E_RNA) where: Base-Base interactions energy: -410.026 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.401 local terms energy: -140.863249 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -49.591 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: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -527.574460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.574460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.063114 (E_RNA) where: Base-Base interactions energy: -384.969 where: short stacking energy: -137.491 Base-Backbone interact. energy: -0.436 local terms energy: -142.658449 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -47.362 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: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -534.475090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.475090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.040176 (E_RNA) where: Base-Base interactions energy: -400.962 where: short stacking energy: -149.290 Base-Backbone interact. energy: -0.217 local terms energy: -133.861272 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -49.243 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: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -456.857250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.857250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.581953 (E_RNA) where: Base-Base interactions energy: -339.482 where: short stacking energy: -126.671 Base-Backbone interact. energy: 2.416 local terms energy: -122.515568 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -589.548737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.548737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.812748 (E_RNA) where: Base-Base interactions energy: -428.011 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.001 local terms energy: -161.801215 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -52.121 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: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -581.174456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.420393 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.214 local terms energy: -166.892833 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -51.582 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: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -576.547746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.547746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.903763 (E_RNA) where: Base-Base interactions energy: -420.903 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.004 local terms energy: -155.996822 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -48.128 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: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -573.443208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.443208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.607015 (E_RNA) where: Base-Base interactions energy: -422.094 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.198 local terms energy: -151.315037 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -556.408176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.408176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.758428 (E_RNA) where: Base-Base interactions energy: -414.626 where: short stacking energy: -161.669 Base-Backbone interact. energy: 0.022 local terms energy: -142.154584 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -48.703 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: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -539.329493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.329493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.579432 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -152.800 Base-Backbone interact. energy: -0.316 local terms energy: -134.529115 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -46.225 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: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -552.253148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.253148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.433114 (E_RNA) where: Base-Base interactions energy: -396.179 where: short stacking energy: -152.961 Base-Backbone interact. energy: -0.292 local terms energy: -155.962928 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -48.102 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: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -529.792056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.792056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.532641 (E_RNA) where: Base-Base interactions energy: -393.627 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.184 local terms energy: -136.721426 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -45.569 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: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -538.937096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.937096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.370133 (E_RNA) where: Base-Base interactions energy: -396.803 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.015 local terms energy: -142.552536 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -51.218 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: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -460.408710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.408710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.428282 (E_RNA) where: Base-Base interactions energy: -340.616 where: short stacking energy: -122.459 Base-Backbone interact. energy: -2.083 local terms energy: -120.728796 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -584.847767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.847767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.947616 (E_RNA) where: Base-Base interactions energy: -429.163 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.000 local terms energy: -155.784889 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.100 (S_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: -590.596792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.596792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.057159 (E_RNA) where: Base-Base interactions energy: -431.007 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.001 local terms energy: -160.241018 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -575.483735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.483735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.563251 (E_RNA) where: Base-Base interactions energy: -414.190 where: short stacking energy: -159.934 Base-Backbone interact. energy: 0.956 local terms energy: -162.329297 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.080 (S_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: 471 Temperature: 1.050000 Total energy: -571.524391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.524391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.943477 (E_RNA) where: Base-Base interactions energy: -410.145 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.001 local terms energy: -161.797221 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -49.233 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: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -562.968682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.968682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.417742 (E_RNA) where: Base-Base interactions energy: -415.964 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.002 local terms energy: -147.452107 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -46.616 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: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -541.222793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.222793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.340054 (E_RNA) where: Base-Base interactions energy: -403.084 where: short stacking energy: -145.761 Base-Backbone interact. energy: -0.138 local terms energy: -138.117942 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -553.533127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.533127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.922160 (E_RNA) where: Base-Base interactions energy: -400.059 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.001 local terms energy: -153.861413 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -50.087 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: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -538.555827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.555827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.429716 (E_RNA) where: Base-Base interactions energy: -393.434 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.001 local terms energy: -145.994815 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -535.031497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.031497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.426797 (E_RNA) where: Base-Base interactions energy: -398.537 where: short stacking energy: -151.019 Base-Backbone interact. energy: -0.016 local terms energy: -136.874095 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -48.067 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: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -470.317068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.317068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.739789 (E_RNA) where: Base-Base interactions energy: -345.484 where: short stacking energy: -125.776 Base-Backbone interact. energy: -0.215 local terms energy: -127.040499 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 2.423 (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: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -585.861189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.861189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.041896 (E_RNA) where: Base-Base interactions energy: -423.664 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.722 local terms energy: -164.278572 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -582.870765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.870765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.133268 (E_RNA) where: Base-Base interactions energy: -430.035 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.001 local terms energy: -153.097814 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -578.943309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.943309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.048360 (E_RNA) where: Base-Base interactions energy: -420.041 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.001 local terms energy: -159.006114 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -48.619 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: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -570.574965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.574965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.179844 (E_RNA) where: Base-Base interactions energy: -422.559 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.003 local terms energy: -148.618387 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -50.968 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: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -541.133912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.133912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.387173 (E_RNA) where: Base-Base interactions energy: -398.805 where: short stacking energy: -149.061 Base-Backbone interact. energy: -0.241 local terms energy: -142.340484 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -548.282629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.282629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.471810 (E_RNA) where: Base-Base interactions energy: -398.276 where: short stacking energy: -152.874 Base-Backbone interact. energy: -0.006 local terms energy: -150.190465 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -48.816 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: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -554.770044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.770044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.074199 (E_RNA) where: Base-Base interactions energy: -405.600 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.002 local terms energy: -149.737398 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -555.767020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.767020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.109903 (E_RNA) where: Base-Base interactions energy: -417.115 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.001 local terms energy: -138.993308 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -48.776 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: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -529.628351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.628351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.955159 (E_RNA) where: Base-Base interactions energy: -387.425 where: short stacking energy: -146.353 Base-Backbone interact. energy: -0.025 local terms energy: -142.505584 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -500.448999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.448999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.357712 (E_RNA) where: Base-Base interactions energy: -364.451 where: short stacking energy: -132.115 Base-Backbone interact. energy: 1.017 local terms energy: -143.923557 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 6.909 (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: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -595.472322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.472322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.579783 (E_RNA) where: Base-Base interactions energy: -436.117 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.022 local terms energy: -159.441368 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -583.734446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.734446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.062357 (E_RNA) where: Base-Base interactions energy: -425.607 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.001 local terms energy: -158.454728 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -51.366 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: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -576.444818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.444818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.727521 (E_RNA) where: Base-Base interactions energy: -416.923 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.002 local terms energy: -159.802872 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -576.028866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.028866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.269001 (E_RNA) where: Base-Base interactions energy: -427.087 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.002 local terms energy: -149.180079 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -48.732 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: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -541.510044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.510044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.034588 (E_RNA) where: Base-Base interactions energy: -399.937 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.253 local terms energy: -141.844345 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -42.940 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: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -558.482156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.482156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.009001 (E_RNA) where: Base-Base interactions energy: -416.420 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.009 local terms energy: -144.655012 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -563.818878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.818878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.059594 (E_RNA) where: Base-Base interactions energy: -418.373 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.003 local terms energy: -145.683533 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -47.467 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: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -544.728880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.728880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.881756 (E_RNA) where: Base-Base interactions energy: -389.307 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.311 local terms energy: -155.264620 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -48.995 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: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -524.418594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.418594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.039144 (E_RNA) where: Base-Base interactions energy: -388.953 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.010 local terms energy: -136.076686 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -48.025 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: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -484.808799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.808799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.568391 (E_RNA) where: Base-Base interactions energy: -364.504 where: short stacking energy: -132.149 Base-Backbone interact. energy: 0.399 local terms energy: -121.463518 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -36.315 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: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -591.793567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.793567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.913243 (E_RNA) where: Base-Base interactions energy: -433.881 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.001 local terms energy: -158.031705 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.120 (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: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -587.626574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.626574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.992482 (E_RNA) where: Base-Base interactions energy: -428.784 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.002 local terms energy: -159.207044 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -48.473 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: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -581.656823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.656823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.887840 (E_RNA) where: Base-Base interactions energy: -424.631 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.003 local terms energy: -157.268968 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -567.478517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.478517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.656664 (E_RNA) where: Base-Base interactions energy: -410.975 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.589 local terms energy: -156.092674 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -47.461 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: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -556.458351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.458351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.004667 (E_RNA) where: Base-Base interactions energy: -409.286 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.006 local terms energy: -151.850198 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -522.471837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.471837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.506851 (E_RNA) where: Base-Base interactions energy: -385.742 where: short stacking energy: -143.899 Base-Backbone interact. energy: -0.726 local terms energy: -137.038508 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -42.688 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: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -552.606145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.606145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.734346 (E_RNA) where: Base-Base interactions energy: -405.812 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.001 local terms energy: -146.922143 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -48.133 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: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -549.451774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.451774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.592437 (E_RNA) where: Base-Base interactions energy: -396.711 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.156 local terms energy: -153.725418 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -48.297 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: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -538.686711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.686711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.537842 (E_RNA) where: Base-Base interactions energy: -392.599 where: short stacking energy: -145.733 Base-Backbone interact. energy: -0.016 local terms energy: -146.923163 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -49.355 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: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -482.224812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.224812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.218917 (E_RNA) where: Base-Base interactions energy: -352.730 where: short stacking energy: -136.262 Base-Backbone interact. energy: -0.309 local terms energy: -131.734229 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -596.696821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.696821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.165614 (E_RNA) where: Base-Base interactions energy: -427.516 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.000 local terms energy: -169.649068 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -51.229 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: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -593.547300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.547300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.195138 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.007 local terms energy: -169.426627 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -51.572 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: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -588.764316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.764316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.293548 (E_RNA) where: Base-Base interactions energy: -423.419 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.001 local terms energy: -165.873533 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -560.757267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.757267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.306222 (E_RNA) where: Base-Base interactions energy: -408.469 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.005 local terms energy: -152.975012 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -569.756548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.756548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.107090 (E_RNA) where: Base-Base interactions energy: -413.016 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.001 local terms energy: -157.970197 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -557.996830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.996830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.352058 (E_RNA) where: Base-Base interactions energy: -412.983 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.042 local terms energy: -145.327750 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -47.929 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: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -532.162675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.162675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.655456 (E_RNA) where: Base-Base interactions energy: -398.803 where: short stacking energy: -147.285 Base-Backbone interact. energy: -0.562 local terms energy: -133.290563 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -43.810 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: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -549.769913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.769913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.842310 (E_RNA) where: Base-Base interactions energy: -412.669 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.001 local terms energy: -137.171553 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -49.108 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: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -537.835265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.835265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.483077 (E_RNA) where: Base-Base interactions energy: -396.600 where: short stacking energy: -151.547 Base-Backbone interact. energy: 1.172 local terms energy: -143.055494 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -49.491 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: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -474.239659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.239659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.885327 (E_RNA) where: Base-Base interactions energy: -346.664 where: short stacking energy: -132.439 Base-Backbone interact. energy: 2.083 local terms energy: -131.916193 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -598.366614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.366614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.624998 (E_RNA) where: Base-Base interactions energy: -435.166 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.001 local terms energy: -163.496736 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -589.262140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.499123 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.000 local terms energy: -162.428484 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -52.584 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: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -579.447243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.447243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.802395 (E_RNA) where: Base-Base interactions energy: -422.355 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.157 local terms energy: -157.290684 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -48.562 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: 476 Temperature: 1.050000 Total energy: -572.584484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.584484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.063773 (E_RNA) where: Base-Base interactions energy: -420.928 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.002 local terms energy: -152.341881 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -567.206367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.206367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.607218 (E_RNA) where: Base-Base interactions energy: -411.878 where: short stacking energy: -159.014 Base-Backbone interact. energy: -0.001 local terms energy: -155.727788 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -48.033 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: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -560.248100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.248100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.452867 (E_RNA) where: Base-Base interactions energy: -402.070 where: short stacking energy: -153.370 Base-Backbone interact. energy: -0.001 local terms energy: -158.886702 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -556.797845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.797845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.259458 (E_RNA) where: Base-Base interactions energy: -401.674 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.011 local terms energy: -155.574541 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -49.766 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: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -526.272868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.272868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.451133 (E_RNA) where: Base-Base interactions energy: -381.921 where: short stacking energy: -139.591 Base-Backbone interact. energy: -0.539 local terms energy: -143.991069 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -44.348 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: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -528.929732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.929732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.361004 (E_RNA) where: Base-Base interactions energy: -387.572 where: short stacking energy: -141.025 Base-Backbone interact. energy: -0.071 local terms energy: -141.718142 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -48.510 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: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -467.154349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.154349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.617954 (E_RNA) where: Base-Base interactions energy: -344.833 where: short stacking energy: -133.791 Base-Backbone interact. energy: 1.138 local terms energy: -124.922189 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -594.533310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.533310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.725449 (E_RNA) where: Base-Base interactions energy: -422.543 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.334 local terms energy: -171.875660 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -584.048550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.048550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.374509 (E_RNA) where: Base-Base interactions energy: -421.067 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.003 local terms energy: -163.303716 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -51.682 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: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -583.538850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.538850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.999299 (E_RNA) where: Base-Base interactions energy: -421.362 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.000 local terms energy: -162.636595 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -50.293 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: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -570.833689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.833689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.117641 (E_RNA) where: Base-Base interactions energy: -410.663 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.002 local terms energy: -161.371947 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -568.382743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.382743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.720844 (E_RNA) where: Base-Base interactions energy: -413.765 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.041 local terms energy: -154.914353 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -563.972755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.972755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.461428 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.245 local terms energy: -156.514515 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -51.827 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: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -552.696278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.696278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.293766 (E_RNA) where: Base-Base interactions energy: -400.539 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.167 local terms energy: -152.588098 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -542.228287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.228287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.461196 (E_RNA) where: Base-Base interactions energy: -393.734 where: short stacking energy: -145.834 Base-Backbone interact. energy: -0.010 local terms energy: -148.717742 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -517.395021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.395021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.110512 (E_RNA) where: Base-Base interactions energy: -387.639 where: short stacking energy: -144.519 Base-Backbone interact. energy: -0.307 local terms energy: -134.164214 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -459.007488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.007488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.844797 (E_RNA) where: Base-Base interactions energy: -338.049 where: short stacking energy: -124.044 Base-Backbone interact. energy: 2.522 local terms energy: -125.950993 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -590.082478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.082478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.350638 (E_RNA) where: Base-Base interactions energy: -425.105 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.003 local terms energy: -165.242603 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -51.440 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: 478 Temperature: 0.950000 Total energy: -588.830820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.830820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.154076 (E_RNA) where: Base-Base interactions energy: -428.055 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.000 local terms energy: -161.098645 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -50.761 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: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -581.526184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.526184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.933478 (E_RNA) where: Base-Base interactions energy: -416.719 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.017 local terms energy: -165.197037 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -51.295 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: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -574.801456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.801456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.076163 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.006 local terms energy: -160.786793 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -48.332 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: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -561.757924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.757924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.985713 (E_RNA) where: Base-Base interactions energy: -400.660 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.001 local terms energy: -161.324586 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -47.810 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: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -565.690997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.690997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.133037 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.150 local terms energy: -158.771831 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -558.627913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.627913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.039043 (E_RNA) where: Base-Base interactions energy: -415.628 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.011 local terms energy: -143.400870 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -48.261 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: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -556.628442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.628442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.856467 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.003 local terms energy: -144.254020 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -49.947 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: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -496.920202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.920202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.718911 (E_RNA) where: Base-Base interactions energy: -366.779 where: short stacking energy: -136.167 Base-Backbone interact. energy: -0.062 local terms energy: -136.878297 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 6.799 (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: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -463.213840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.213840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.701900 (E_RNA) where: Base-Base interactions energy: -336.393 where: short stacking energy: -117.342 Base-Backbone interact. energy: -0.427 local terms energy: -128.670844 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -592.928967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.928967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.445348 (E_RNA) where: Base-Base interactions energy: -434.325 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.001 local terms energy: -159.118985 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -50.527 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: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -587.153239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.153239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.485757 (E_RNA) where: Base-Base interactions energy: -422.541 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.004 local terms energy: -164.941113 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -583.437020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.437020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.770035 (E_RNA) where: Base-Base interactions energy: -420.896 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.001 local terms energy: -162.949754 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -570.944057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.944057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.232388 (E_RNA) where: Base-Base interactions energy: -415.920 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.289 local terms energy: -155.023301 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -47.001 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: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -568.140308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.807817 (E_RNA) where: Base-Base interactions energy: -420.258 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.001 local terms energy: -148.548988 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.073 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: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -559.747453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.747453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.152676 (E_RNA) where: Base-Base interactions energy: -407.394 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.017 local terms energy: -152.742318 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -48.608 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: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -563.586448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.586448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.335697 (E_RNA) where: Base-Base interactions energy: -406.536 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.006 local terms energy: -157.793669 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -49.185 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: 479 Temperature: 1.250000 Total energy: -542.318519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.318519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.076033 (E_RNA) where: Base-Base interactions energy: -386.417 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.018 local terms energy: -156.641218 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -47.583 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: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -490.874598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.874598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.709462 (E_RNA) where: Base-Base interactions energy: -366.247 where: short stacking energy: -137.619 Base-Backbone interact. energy: -0.088 local terms energy: -126.373834 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -457.483069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.483069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.563239 (E_RNA) where: Base-Base interactions energy: -344.966 where: short stacking energy: -124.039 Base-Backbone interact. energy: -0.056 local terms energy: -116.902406 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -590.650526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.650526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.929656 (E_RNA) where: Base-Base interactions energy: -424.025 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.001 local terms energy: -166.904464 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -50.734 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: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -587.430649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.430649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.703114 (E_RNA) where: Base-Base interactions energy: -417.211 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.000 local terms energy: -170.491907 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.522 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: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -579.378200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.378200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.600826 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.003 local terms energy: -158.868804 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -48.673 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: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -569.625073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.625073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.889793 (E_RNA) where: Base-Base interactions energy: -417.852 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.046 local terms energy: -151.992724 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -50.557 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: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -572.550187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.550187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.911517 (E_RNA) where: Base-Base interactions energy: -414.760 where: short stacking energy: -156.636 Base-Backbone interact. energy: -0.311 local terms energy: -157.840257 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -51.973 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: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -552.820067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.339670 (E_RNA) where: Base-Base interactions energy: -414.769 where: short stacking energy: -157.615 Base-Backbone interact. energy: -0.001 local terms energy: -138.569620 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -45.667 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: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -532.165161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.165161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.244660 (E_RNA) where: Base-Base interactions energy: -396.219 where: short stacking energy: -147.811 Base-Backbone interact. energy: -0.010 local terms energy: -136.015474 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.079 (S_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: 480 Temperature: 1.250000 Total energy: -555.659725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.659725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.983004 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.000 local terms energy: -151.639332 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -498.430733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.430733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.854285 (E_RNA) where: Base-Base interactions energy: -359.397 where: short stacking energy: -134.528 Base-Backbone interact. energy: -0.132 local terms energy: -141.325213 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -472.161143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.161143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.084416 (E_RNA) where: Base-Base interactions energy: -359.326 where: short stacking energy: -128.744 Base-Backbone interact. energy: -0.164 local terms energy: -116.594382 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -9.958 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -595.541820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.541820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.670927 (E_RNA) where: Base-Base interactions energy: -419.568 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.245 local terms energy: -175.858188 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -52.972 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: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -585.979432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.979432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.245658 (E_RNA) where: Base-Base interactions energy: -418.784 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.005 local terms energy: -167.457139 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -574.941279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.941279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.124947 (E_RNA) where: Base-Base interactions energy: -416.075 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.002 local terms energy: -159.048397 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -51.363 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: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -574.573202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.573202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.291692 (E_RNA) where: Base-Base interactions energy: -415.809 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.003 local terms energy: -159.479208 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -562.187360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.187360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.315119 (E_RNA) where: Base-Base interactions energy: -409.367 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.004 local terms energy: -152.944481 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -556.387074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.387074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.428819 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.023 local terms energy: -144.709056 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -554.583850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.583850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.916360 (E_RNA) where: Base-Base interactions energy: -415.400 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.001 local terms energy: -139.515428 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -47.876 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: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -557.216448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.216448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.769471 (E_RNA) where: Base-Base interactions energy: -407.515 where: short stacking energy: -153.375 Base-Backbone interact. energy: -0.011 local terms energy: -150.243515 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -486.905313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.905313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.328039 (E_RNA) where: Base-Base interactions energy: -368.186 where: short stacking energy: -136.756 Base-Backbone interact. energy: 1.718 local terms energy: -122.859885 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -470.497033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.497033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.626830 (E_RNA) where: Base-Base interactions energy: -352.414 where: short stacking energy: -132.553 Base-Backbone interact. energy: -0.409 local terms energy: -119.803794 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -592.322255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.322255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.643891 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.004 local terms energy: -170.000902 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -52.542 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: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -589.816566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.816566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.089897 (E_RNA) where: Base-Base interactions energy: -423.680 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.594 local terms energy: -165.816160 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -52.508 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: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -577.356897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.356897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.656728 (E_RNA) where: Base-Base interactions energy: -421.801 where: short stacking energy: -162.780 Base-Backbone interact. energy: 0.146 local terms energy: -156.001211 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.779 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: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -577.420534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.420534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.941017 (E_RNA) where: Base-Base interactions energy: -423.892 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.002 local terms energy: -154.046948 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -50.003 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: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -558.982033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.982033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.256161 (E_RNA) where: Base-Base interactions energy: -402.946 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.125 local terms energy: -156.185470 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -49.598 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: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -564.296358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.296358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.676443 (E_RNA) where: Base-Base interactions energy: -411.571 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.002 local terms energy: -153.103594 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.332 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: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -550.246838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.246838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.509493 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.042 local terms energy: -139.002067 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -48.730 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: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -538.175582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.175582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.541012 (E_RNA) where: Base-Base interactions energy: -399.970 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.007 local terms energy: -138.564370 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -479.989921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.989921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.779065 (E_RNA) where: Base-Base interactions energy: -348.334 where: short stacking energy: -126.847 Base-Backbone interact. energy: 0.339 local terms energy: -133.783322 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -39.393 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: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -453.815187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.815187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.977869 (E_RNA) where: Base-Base interactions energy: -325.615 where: short stacking energy: -123.690 Base-Backbone interact. energy: 0.593 local terms energy: -132.955424 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -591.040743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.040743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.175588 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.281 local terms energy: -158.021249 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -587.511941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.511941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.050129 (E_RNA) where: Base-Base interactions energy: -415.932 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.001 local terms energy: -172.117303 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -51.763 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: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -589.080750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.080750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.498320 (E_RNA) where: Base-Base interactions energy: -424.798 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.005 local terms energy: -164.695424 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -50.751 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: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -580.662579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.662579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.979818 (E_RNA) where: Base-Base interactions energy: -423.661 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.001 local terms energy: -157.317927 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -48.222 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: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -554.644849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.644849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.254170 (E_RNA) where: Base-Base interactions energy: -403.998 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.008 local terms energy: -151.247828 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -49.836 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: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -559.978852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.978852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.486260 (E_RNA) where: Base-Base interactions energy: -412.120 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.239 local terms energy: -148.127540 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -50.724 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -552.226027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.226027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.583385 (E_RNA) where: Base-Base interactions energy: -406.242 where: short stacking energy: -153.124 Base-Backbone interact. energy: -0.001 local terms energy: -146.340164 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -45.610 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: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -549.249983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.249983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.645896 (E_RNA) where: Base-Base interactions energy: -401.900 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.620 local terms energy: -147.126112 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -49.294 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: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -499.233578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.233578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.705323 (E_RNA) where: Base-Base interactions energy: -376.240 where: short stacking energy: -132.024 Base-Backbone interact. energy: 1.974 local terms energy: -127.440268 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -495.932465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.932465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.781506 (E_RNA) where: Base-Base interactions energy: -363.931 where: short stacking energy: -135.468 Base-Backbone interact. energy: 1.353 local terms energy: -135.866517 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -591.911297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.911297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.973225 (E_RNA) where: Base-Base interactions energy: -424.333 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.127 local terms energy: -167.513951 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -590.231370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.231370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.361273 (E_RNA) where: Base-Base interactions energy: -434.285 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.004 local terms energy: -156.072309 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -572.414235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.414235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.844956 (E_RNA) where: Base-Base interactions energy: -418.311 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.004 local terms energy: -154.530666 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -48.052 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: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -564.292697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.292697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.512575 (E_RNA) where: Base-Base interactions energy: -407.366 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.001 local terms energy: -157.145916 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -48.550 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: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -578.870086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.870086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.994887 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.167 local terms energy: -154.488590 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -50.193 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: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -554.497470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.497470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.678597 (E_RNA) where: Base-Base interactions energy: -401.470 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.070 local terms energy: -153.138402 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -47.808 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: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -550.674774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.674774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.169525 (E_RNA) where: Base-Base interactions energy: -403.409 where: short stacking energy: -152.515 Base-Backbone interact. energy: -0.010 local terms energy: -147.975851 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -550.406989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.406989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.776463 (E_RNA) where: Base-Base interactions energy: -400.639 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.100 local terms energy: -150.037444 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -50.501 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: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -498.676042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.676042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.838705 (E_RNA) where: Base-Base interactions energy: -369.405 where: short stacking energy: -134.274 Base-Backbone interact. energy: 4.576 local terms energy: -136.009433 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -41.599 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: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -469.442377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.442377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.464470 (E_RNA) where: Base-Base interactions energy: -353.775 where: short stacking energy: -136.151 Base-Backbone interact. energy: -0.603 local terms energy: -121.399692 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -584.304678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.304678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.586557 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.001 local terms energy: -156.633717 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -49.892 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: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -580.785131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.785131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.855147 (E_RNA) where: Base-Base interactions energy: -423.889 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.025 local terms energy: -156.941817 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -579.732100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.732100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.848917 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -164.440 Base-Backbone interact. energy: 0.220 local terms energy: -156.567607 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.117 (S_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: 485 Temperature: 1.050000 Total energy: -575.461023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.461023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.652957 (E_RNA) where: Base-Base interactions energy: -416.883 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.001 local terms energy: -159.133638 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -555.958531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.958531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.068720 (E_RNA) where: Base-Base interactions energy: -408.064 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.022 local terms energy: -148.321965 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -556.503904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.503904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.180678 (E_RNA) where: Base-Base interactions energy: -398.208 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.006 local terms energy: -158.966455 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -50.116 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: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -562.346526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.346526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.958161 (E_RNA) where: Base-Base interactions energy: -401.154 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.298 local terms energy: -161.506418 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -49.755 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: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -545.931189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.931189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.245715 (E_RNA) where: Base-Base interactions energy: -405.156 where: short stacking energy: -152.719 Base-Backbone interact. energy: -0.125 local terms energy: -140.964608 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -48.603 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: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -479.197157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.197157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.333460 (E_RNA) where: Base-Base interactions energy: -350.727 where: short stacking energy: -127.216 Base-Backbone interact. energy: -0.502 local terms energy: -134.104014 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -489.560873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.560873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.710605 (E_RNA) where: Base-Base interactions energy: -359.107 where: short stacking energy: -134.316 Base-Backbone interact. energy: 1.174 local terms energy: -136.311501 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -580.833215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.833215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.219037 (E_RNA) where: Base-Base interactions energy: -420.202 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.004 local terms energy: -161.012741 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -50.196 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: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -581.925618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.925618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995167 (E_RNA) where: Base-Base interactions energy: -414.383 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.004 local terms energy: -167.607673 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -564.909186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.909186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.281944 (E_RNA) where: Base-Base interactions energy: -411.915 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.024 local terms energy: -153.343289 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -50.162 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: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -567.723514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.073240 (E_RNA) where: Base-Base interactions energy: -412.199 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.124 local terms energy: -155.750443 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -565.356965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.356965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.123182 (E_RNA) where: Base-Base interactions energy: -408.690 where: short stacking energy: -157.721 Base-Backbone interact. energy: -0.010 local terms energy: -157.422692 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -50.932 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: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -561.418913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.418913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.989150 (E_RNA) where: Base-Base interactions energy: -412.806 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.003 local terms energy: -149.463311 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -559.382913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.382913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.947805 (E_RNA) where: Base-Base interactions energy: -404.797 where: short stacking energy: -154.963 Base-Backbone interact. energy: -0.001 local terms energy: -155.149998 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -48.115 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: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -542.183791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.183791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.310022 (E_RNA) where: Base-Base interactions energy: -398.976 where: short stacking energy: -155.156 Base-Backbone interact. energy: 0.337 local terms energy: -143.670873 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -47.040 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: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -475.652993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.652993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.567450 (E_RNA) where: Base-Base interactions energy: -350.666 where: short stacking energy: -124.170 Base-Backbone interact. energy: -0.557 local terms energy: -130.344400 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -474.624507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.624507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.052621 (E_RNA) where: Base-Base interactions energy: -351.474 where: short stacking energy: -129.023 Base-Backbone interact. energy: -0.622 local terms energy: -124.956388 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -585.473673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.473673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.716947 (E_RNA) where: Base-Base interactions energy: -421.303 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.001 local terms energy: -164.412600 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -48.371 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: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -581.902756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.902756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.101715 (E_RNA) where: Base-Base interactions energy: -424.706 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.087 local terms energy: -157.308585 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -50.670 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: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -569.016325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.016325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.421413 (E_RNA) where: Base-Base interactions energy: -412.834 where: short stacking energy: -155.063 Base-Backbone interact. energy: -0.001 local terms energy: -156.585760 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.041 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: 487 Temperature: 1.050000 Total energy: -569.317014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.317014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.573490 (E_RNA) where: Base-Base interactions energy: -428.063 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.003 local terms energy: -141.506967 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -44.169 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: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -559.956675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.956675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.273869 (E_RNA) where: Base-Base interactions energy: -411.281 where: short stacking energy: -162.797 Base-Backbone interact. energy: 1.261 local terms energy: -150.254250 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -49.686 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: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -559.241717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.241717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.627055 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.003 local terms energy: -148.876160 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -50.078 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: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -552.553736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.553736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.924222 (E_RNA) where: Base-Base interactions energy: -416.357 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.001 local terms energy: -138.469988 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -547.706840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.706840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.946119 (E_RNA) where: Base-Base interactions energy: -402.287 where: short stacking energy: -149.604 Base-Backbone interact. energy: -0.022 local terms energy: -145.636507 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -48.012 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: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -474.833620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.833620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.688840 (E_RNA) where: Base-Base interactions energy: -344.190 where: short stacking energy: -135.279 Base-Backbone interact. energy: -0.404 local terms energy: -135.095162 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -451.426251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.426251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.072788 (E_RNA) where: Base-Base interactions energy: -335.014 where: short stacking energy: -127.640 Base-Backbone interact. energy: -0.041 local terms energy: -121.017375 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -596.320232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.320232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.561262 (E_RNA) where: Base-Base interactions energy: -428.634 where: short stacking energy: -171.487 Base-Backbone interact. energy: -0.002 local terms energy: -167.925452 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -51.206 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: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -590.334244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.334244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.615785 (E_RNA) where: Base-Base interactions energy: -425.246 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.004 local terms energy: -165.365967 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -49.301 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: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -574.675238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.675238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.309474 (E_RNA) where: Base-Base interactions energy: -418.816 where: short stacking energy: -161.745 Base-Backbone interact. energy: 0.052 local terms energy: -156.545515 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.850 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: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -568.977538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.977538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.416974 (E_RNA) where: Base-Base interactions energy: -416.420 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.004 local terms energy: -152.992801 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -48.426 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: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -561.024642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.024642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.198212 (E_RNA) where: Base-Base interactions energy: -416.368 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.006 local terms energy: -144.823784 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -562.745549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.745549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.101635 (E_RNA) where: Base-Base interactions energy: -419.770 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.006 local terms energy: -143.325459 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -50.395 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: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -539.766624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.766624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.556730 (E_RNA) where: Base-Base interactions energy: -397.145 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.002 local terms energy: -143.409665 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -44.516 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: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -546.655780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.655780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.921273 (E_RNA) where: Base-Base interactions energy: -391.605 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.012 local terms energy: -155.305015 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -48.822 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: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -473.866993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.866993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.512014 (E_RNA) where: Base-Base interactions energy: -356.683 where: short stacking energy: -136.443 Base-Backbone interact. energy: -0.346 local terms energy: -122.483029 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -476.495761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.495761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.795135 (E_RNA) where: Base-Base interactions energy: -366.559 where: short stacking energy: -133.628 Base-Backbone interact. energy: 2.621 local terms energy: -117.856525 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -591.528572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.528572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.789040 (E_RNA) where: Base-Base interactions energy: -424.088 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.003 local terms energy: -167.698543 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -51.420 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: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -580.417418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.417418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.649641 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.116 local terms energy: -154.518077 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -52.378 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: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -574.403455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.403455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.687427 (E_RNA) where: Base-Base interactions energy: -412.531 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.166 local terms energy: -161.989987 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -52.848 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: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -575.708562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.708562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.221045 (E_RNA) where: Base-Base interactions energy: -414.139 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.004 local terms energy: -162.078053 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -571.263744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.263744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.800770 (E_RNA) where: Base-Base interactions energy: -409.368 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.042 local terms energy: -163.338198 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -546.989298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.989298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.509055 (E_RNA) where: Base-Base interactions energy: -409.313 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.001 local terms energy: -139.799297 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -552.573828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.573828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.292705 (E_RNA) where: Base-Base interactions energy: -403.836 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.006 local terms energy: -149.450722 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.355 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: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -489.344599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.344599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.557898 (E_RNA) where: Base-Base interactions energy: -368.213 where: short stacking energy: -134.697 Base-Backbone interact. energy: -0.123 local terms energy: -128.386032 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -534.487091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.487091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.595390 (E_RNA) where: Base-Base interactions energy: -408.188 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.005 local terms energy: -126.402367 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -45.796 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: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -471.285175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.285175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.536836 (E_RNA) where: Base-Base interactions energy: -340.498 where: short stacking energy: -122.120 Base-Backbone interact. energy: 1.194 local terms energy: -136.231889 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 4.252 (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: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -588.728673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.728673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.864928 (E_RNA) where: Base-Base interactions energy: -421.222 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.417 local terms energy: -167.226288 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.425 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: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -582.203428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.203428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.658328 (E_RNA) where: Base-Base interactions energy: -417.154 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.002 local terms energy: -165.501973 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -51.017 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: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -573.675710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.675710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.288696 (E_RNA) where: Base-Base interactions energy: -408.160 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.103 local terms energy: -166.024769 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.594 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: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -588.809300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.809300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.343301 (E_RNA) where: Base-Base interactions energy: -422.509 where: short stacking energy: -172.830 Base-Backbone interact. energy: -0.004 local terms energy: -166.830610 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -52.795 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: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -555.959359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.959359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.213224 (E_RNA) where: Base-Base interactions energy: -407.258 where: short stacking energy: -153.538 Base-Backbone interact. energy: -0.735 local terms energy: -148.220370 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -571.289761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.289761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.760411 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.002 local terms energy: -160.809588 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -47.604 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: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -550.318479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.318479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.648925 (E_RNA) where: Base-Base interactions energy: -410.641 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.001 local terms energy: -140.006618 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -48.995 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: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -486.806077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.806077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.805992 (E_RNA) where: Base-Base interactions energy: -352.538 where: short stacking energy: -128.149 Base-Backbone interact. energy: -0.203 local terms energy: -136.556780 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -524.437212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.437212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.846422 (E_RNA) where: Base-Base interactions energy: -388.581 where: short stacking energy: -150.800 Base-Backbone interact. energy: -0.003 local terms energy: -136.262564 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -48.329 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: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -456.457152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.457152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.205376 (E_RNA) where: Base-Base interactions energy: -326.152 where: short stacking energy: -116.692 Base-Backbone interact. energy: -0.662 local terms energy: -133.391559 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)