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/H33-240316de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H33-240316de/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/H33-240316de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H33-240316de/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/H33-240316de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H33-240316de/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/H33-240316de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H33-240316de/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/H33-240316de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H33-240316de/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/H33-240316de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H33-240316de/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/H33-240316de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H33-240316de/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/H33-240316de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H33-240316de/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/H33-240316de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H33-240316de/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/H33-240316de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H33-240316de/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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -431.819214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.819214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.843396 (E_RNA) where: Base-Base interactions energy: -304.122 where: short stacking energy: -106.894 Base-Backbone interact. energy: -0.120 local terms energy: -131.601865 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -414.517148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.517148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.905916 (E_RNA) where: Base-Base interactions energy: -313.207 where: short stacking energy: -114.986 Base-Backbone interact. energy: 0.849 local terms energy: -106.587125 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 4.389 (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: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -372.117314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.117314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.037936 (E_RNA) where: Base-Base interactions energy: -269.764 where: short stacking energy: -96.773 Base-Backbone interact. energy: -0.499 local terms energy: -118.774469 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 16.921 (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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -340.053404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.053404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.829843 (E_RNA) where: Base-Base interactions energy: -264.268 where: short stacking energy: -87.368 Base-Backbone interact. energy: -0.417 local terms energy: -87.144912 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 11.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -452.372864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.372864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.465476 (E_RNA) where: Base-Base interactions energy: -330.052 where: short stacking energy: -121.829 Base-Backbone interact. energy: -0.229 local terms energy: -127.648309 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (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: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -409.573698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.573698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.399538 (E_RNA) where: Base-Base interactions energy: -292.180 where: short stacking energy: -112.660 Base-Backbone interact. energy: -0.451 local terms energy: -126.530714 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 8.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -401.974958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.974958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.184280 (E_RNA) where: Base-Base interactions energy: -307.421 where: short stacking energy: -102.154 Base-Backbone interact. energy: -0.038 local terms energy: -98.724679 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -320.421354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.421354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.700168 (E_RNA) where: Base-Base interactions energy: -238.530 where: short stacking energy: -89.454 Base-Backbone interact. energy: 1.024 local terms energy: -98.194302 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 15.279 (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: 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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -483.053595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.053595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.863769 (E_RNA) where: Base-Base interactions energy: -361.190 where: short stacking energy: -136.591 Base-Backbone interact. energy: -0.040 local terms energy: -124.633518 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -440.865765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.865765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.847108 (E_RNA) where: Base-Base interactions energy: -314.932 where: short stacking energy: -115.537 Base-Backbone interact. energy: -1.886 local terms energy: -129.029725 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -396.266935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.266935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.918172 (E_RNA) where: Base-Base interactions energy: -293.608 where: short stacking energy: -104.527 Base-Backbone interact. energy: -0.015 local terms energy: -113.294723 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 10.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -417.975327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.975327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.687933 (E_RNA) where: Base-Base interactions energy: -301.573 where: short stacking energy: -104.253 Base-Backbone interact. energy: -1.045 local terms energy: -120.588473 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -415.799228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.799228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.299084 (E_RNA) where: Base-Base interactions energy: -320.184 where: short stacking energy: -131.719 Base-Backbone interact. energy: 0.270 local terms energy: -106.384981 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 10.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -319.394701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.394701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.413949 (E_RNA) where: Base-Base interactions energy: -238.642 where: short stacking energy: -93.932 Base-Backbone interact. energy: -0.108 local terms energy: -102.664085 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 22.019 (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: 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: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -506.395604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.395604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.839393 (E_RNA) where: Base-Base interactions energy: -375.203 where: short stacking energy: -140.634 Base-Backbone interact. energy: 0.944 local terms energy: -133.580199 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -31.473 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: 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: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -476.979129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.979129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.187921 (E_RNA) where: Base-Base interactions energy: -367.133 where: short stacking energy: -131.815 Base-Backbone interact. energy: -0.364 local terms energy: -112.691069 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -443.113736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.113736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.195724 (E_RNA) where: Base-Base interactions energy: -337.895 where: short stacking energy: -120.037 Base-Backbone interact. energy: -0.078 local terms energy: -116.138863 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.917 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -415.957576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.957576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.906025 (E_RNA) where: Base-Base interactions energy: -305.031 where: short stacking energy: -118.440 Base-Backbone interact. energy: -0.318 local terms energy: -120.556834 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 9.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -399.451217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.451217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.923902 (E_RNA) where: Base-Base interactions energy: -312.175 where: short stacking energy: -99.689 Base-Backbone interact. energy: -0.323 local terms energy: -92.425764 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -23.115 Dist. restrs. and SS energy: 5.473 (S_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: 8 Temperature: 1.300000 Total energy: -416.924152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.924152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.169252 (E_RNA) where: Base-Base interactions energy: -299.783 where: short stacking energy: -103.664 Base-Backbone interact. energy: 0.548 local terms energy: -119.933609 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -32.932 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -348.572631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.572631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.724483 (E_RNA) where: Base-Base interactions energy: -264.662 where: short stacking energy: -91.431 Base-Backbone interact. energy: -0.497 local terms energy: -91.565577 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -9.580 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 8.152 (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: 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: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -505.555915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.555915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.394000 (E_RNA) where: Base-Base interactions energy: -366.107 where: short stacking energy: -129.124 Base-Backbone interact. energy: -0.148 local terms energy: -143.138989 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -543.635903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.635903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.327960 (E_RNA) where: Base-Base interactions energy: -405.181 where: short stacking energy: -152.355 Base-Backbone interact. energy: -0.405 local terms energy: -141.741806 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 3.692 (S_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: 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: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -460.291504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.291504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.694088 (E_RNA) where: Base-Base interactions energy: -341.176 where: short stacking energy: -119.500 Base-Backbone interact. energy: 2.182 local terms energy: -123.699769 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 2.403 (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: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -423.951198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.951198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.451334 (E_RNA) where: Base-Base interactions energy: -321.114 where: short stacking energy: -122.655 Base-Backbone interact. energy: -0.409 local terms energy: -116.446740 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 9.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.518 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -438.243370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.243370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.661963 (E_RNA) where: Base-Base interactions energy: -317.171 where: short stacking energy: -113.073 Base-Backbone interact. energy: 1.652 local terms energy: -126.142596 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -374.244917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.244917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.646199 (E_RNA) where: Base-Base interactions energy: -281.176 where: short stacking energy: -93.395 Base-Backbone interact. energy: 1.100 local terms energy: -101.570510 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -368.381128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.381128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.982637 (E_RNA) where: Base-Base interactions energy: -267.271 where: short stacking energy: -102.318 Base-Backbone interact. energy: 2.558 local terms energy: -114.269388 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 10.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -536.276171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.276171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.129304 (E_RNA) where: Base-Base interactions energy: -392.558 where: short stacking energy: -148.540 Base-Backbone interact. energy: -0.031 local terms energy: -144.540744 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -40.849 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: 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: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -548.309155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.309155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.084798 (E_RNA) where: Base-Base interactions energy: -400.100 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.141 local terms energy: -151.843782 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -465.719501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.719501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.851809 (E_RNA) where: Base-Base interactions energy: -346.191 where: short stacking energy: -132.239 Base-Backbone interact. energy: -0.098 local terms energy: -124.562386 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -460.926137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.926137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.969855 (E_RNA) where: Base-Base interactions energy: -337.928 where: short stacking energy: -129.197 Base-Backbone interact. energy: -0.847 local terms energy: -133.425642 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 11.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -417.767324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.767324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.029926 (E_RNA) where: Base-Base interactions energy: -316.643 where: short stacking energy: -113.647 Base-Backbone interact. energy: -0.388 local terms energy: -105.998581 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 5.263 (S_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: 10 Temperature: 1.300000 Total energy: -416.510746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.510746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.446295 (E_RNA) where: Base-Base interactions energy: -306.570 where: short stacking energy: -108.089 Base-Backbone interact. energy: 5.450 local terms energy: -120.325659 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -367.826820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.826820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.293510 (E_RNA) where: Base-Base interactions energy: -283.528 where: short stacking energy: -98.488 Base-Backbone interact. energy: -0.105 local terms energy: -92.660196 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 8.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -537.564571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.564571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.655582 (E_RNA) where: Base-Base interactions energy: -394.171 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.274 local terms energy: -144.210480 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -553.952093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.952093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.203527 (E_RNA) where: Base-Base interactions energy: -410.238 where: short stacking energy: -154.518 Base-Backbone interact. energy: -0.232 local terms energy: -143.733543 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -42.911 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: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -487.227270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.227270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.151616 (E_RNA) where: Base-Base interactions energy: -351.056 where: short stacking energy: -125.675 Base-Backbone interact. energy: -0.018 local terms energy: -140.077160 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -460.529854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.529854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.324602 (E_RNA) where: Base-Base interactions energy: -351.596 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.644 local terms energy: -113.084979 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -461.388623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.388623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.219509 (E_RNA) where: Base-Base interactions energy: -343.163 where: short stacking energy: -125.000 Base-Backbone interact. energy: -0.239 local terms energy: -124.817205 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -464.205851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.205851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.355284 (E_RNA) where: Base-Base interactions energy: -345.530 where: short stacking energy: -135.319 Base-Backbone interact. energy: -0.246 local terms energy: -121.578782 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -39.482 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: 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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -416.857000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.857000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.485357 (E_RNA) where: Base-Base interactions energy: -305.756 where: short stacking energy: -116.346 Base-Backbone interact. energy: -0.741 local terms energy: -116.987835 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -425.124793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.124793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.983313 (E_RNA) where: Base-Base interactions energy: -333.636 where: short stacking energy: -114.467 Base-Backbone interact. energy: 0.038 local terms energy: -97.385261 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -5.086 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -391.249258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.249258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.280594 (E_RNA) where: Base-Base interactions energy: -285.747 where: short stacking energy: -99.363 Base-Backbone interact. energy: 2.072 local terms energy: -118.605011 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 11.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -553.445021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.445021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.204802 (E_RNA) where: Base-Base interactions energy: -410.785 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.149 local terms energy: -146.270271 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -532.954453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.954453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.952818 (E_RNA) where: Base-Base interactions energy: -395.626 where: short stacking energy: -139.381 Base-Backbone interact. energy: -0.005 local terms energy: -138.322121 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -488.986324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.986324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.153647 (E_RNA) where: Base-Base interactions energy: -358.086 where: short stacking energy: -124.272 Base-Backbone interact. energy: -0.203 local terms energy: -135.864624 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 5.167 (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: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -477.646837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.646837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.066328 (E_RNA) where: Base-Base interactions energy: -349.431 where: short stacking energy: -129.504 Base-Backbone interact. energy: -0.340 local terms energy: -134.295145 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 6.419 (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: 12 Temperature: 1.100000 Total energy: -476.551052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.551052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.656872 (E_RNA) where: Base-Base interactions energy: -354.878 where: short stacking energy: -128.542 Base-Backbone interact. energy: -1.466 local terms energy: -127.753943 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -458.681597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.681597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.739121 (E_RNA) where: Base-Base interactions energy: -331.285 where: short stacking energy: -137.490 Base-Backbone interact. energy: -0.235 local terms energy: -135.219741 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 8.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -432.998278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.998278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.214459 (E_RNA) where: Base-Base interactions energy: -301.706 where: short stacking energy: -107.047 Base-Backbone interact. energy: -0.208 local terms energy: -139.299942 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 8.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -419.457817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.457817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.059579 (E_RNA) where: Base-Base interactions energy: -298.491 where: short stacking energy: -97.954 Base-Backbone interact. energy: -0.048 local terms energy: -125.520614 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -385.129515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.129515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.192940 (E_RNA) where: Base-Base interactions energy: -279.453 where: short stacking energy: -109.976 Base-Backbone interact. energy: 1.072 local terms energy: -116.811438 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 10.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -558.054705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.054705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.745210 (E_RNA) where: Base-Base interactions energy: -407.781 where: short stacking energy: -155.697 Base-Backbone interact. energy: -0.093 local terms energy: -152.871837 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -530.935777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.935777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.526491 (E_RNA) where: Base-Base interactions energy: -398.112 where: short stacking energy: -147.105 Base-Backbone interact. energy: -0.084 local terms energy: -133.330825 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -468.813478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.813478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.132604 (E_RNA) where: Base-Base interactions energy: -350.949 where: short stacking energy: -129.581 Base-Backbone interact. energy: 1.341 local terms energy: -122.603131 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -496.277827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.277827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.134972 (E_RNA) where: Base-Base interactions energy: -364.005 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.566 local terms energy: -135.564217 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -467.441301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.441301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.312417 (E_RNA) where: Base-Base interactions energy: -341.250 where: short stacking energy: -119.262 Base-Backbone interact. energy: -0.443 local terms energy: -126.619742 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -472.503495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.503495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.420553 (E_RNA) where: Base-Base interactions energy: -347.339 where: short stacking energy: -126.115 Base-Backbone interact. energy: 0.117 local terms energy: -128.198700 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -423.585843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.585843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.822712 (E_RNA) where: Base-Base interactions energy: -314.057 where: short stacking energy: -131.975 Base-Backbone interact. energy: -0.375 local terms energy: -122.390040 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 13.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -415.984670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.984670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.090335 (E_RNA) where: Base-Base interactions energy: -296.114 where: short stacking energy: -106.313 Base-Backbone interact. energy: -0.212 local terms energy: -124.763993 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. 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: -387.695280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.695280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.114522 (E_RNA) where: Base-Base interactions energy: -290.761 where: short stacking energy: -95.387 Base-Backbone interact. energy: -0.316 local terms energy: -102.037356 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 5.419 (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: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -568.482207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.482207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.513783 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -153.856 Base-Backbone interact. energy: -0.081 local terms energy: -161.254162 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -535.866209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.866209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.236767 (E_RNA) where: Base-Base interactions energy: -399.484 where: short stacking energy: -142.452 Base-Backbone interact. energy: 0.503 local terms energy: -137.255909 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -41.685 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: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -499.563883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.563883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.909605 (E_RNA) where: Base-Base interactions energy: -367.578 where: short stacking energy: -136.260 Base-Backbone interact. energy: -0.906 local terms energy: -134.425515 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -484.935571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.935571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.695622 (E_RNA) where: Base-Base interactions energy: -351.332 where: short stacking energy: -116.963 Base-Backbone interact. energy: -0.025 local terms energy: -135.539962 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -468.456941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.456941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.296684 (E_RNA) where: Base-Base interactions energy: -350.291 where: short stacking energy: -125.841 Base-Backbone interact. energy: -0.114 local terms energy: -121.891637 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -455.318155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.318155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.988196 (E_RNA) where: Base-Base interactions energy: -342.627 where: short stacking energy: -136.608 Base-Backbone interact. energy: -0.440 local terms energy: -118.920388 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -450.980878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.980878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.835522 (E_RNA) where: Base-Base interactions energy: -338.599 where: short stacking energy: -123.041 Base-Backbone interact. energy: -0.894 local terms energy: -118.342122 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 6.855 (S_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: 14 Temperature: 1.250000 Total energy: -449.490833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.490833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.959435 (E_RNA) where: Base-Base interactions energy: -329.170 where: short stacking energy: -118.197 Base-Backbone interact. energy: -0.850 local terms energy: -122.939732 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. 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: -402.984564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.984564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.814855 (E_RNA) where: Base-Base interactions energy: -299.200 where: short stacking energy: -104.038 Base-Backbone interact. energy: -0.355 local terms energy: -112.260277 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 8.830 (S_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: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -568.184437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.184437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.239071 (E_RNA) where: Base-Base interactions energy: -415.540 where: short stacking energy: -160.017 Base-Backbone interact. energy: 0.660 local terms energy: -156.358864 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -47.152 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: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -534.103339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.103339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.544951 (E_RNA) where: Base-Base interactions energy: -390.482 where: short stacking energy: -144.300 Base-Backbone interact. energy: -0.003 local terms energy: -145.059838 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -497.576722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.576722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.268506 (E_RNA) where: Base-Base interactions energy: -361.579 where: short stacking energy: -126.557 Base-Backbone interact. energy: -0.879 local terms energy: -138.115974 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -480.981402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.981402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.021370 (E_RNA) where: Base-Base interactions energy: -354.078 where: short stacking energy: -124.388 Base-Backbone interact. energy: -0.008 local terms energy: -130.935291 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -448.502202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.502202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.528428 (E_RNA) where: Base-Base interactions energy: -329.950 where: short stacking energy: -122.528 Base-Backbone interact. energy: -1.215 local terms energy: -123.363659 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -446.085641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.085641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.374589 (E_RNA) where: Base-Base interactions energy: -314.102 where: short stacking energy: -121.940 Base-Backbone interact. energy: -0.107 local terms energy: -137.165311 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -448.356041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.356041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.219521 (E_RNA) where: Base-Base interactions energy: -328.964 where: short stacking energy: -116.827 Base-Backbone interact. energy: -0.628 local terms energy: -124.627843 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 5.863 (S_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: 15 Temperature: 1.250000 Total energy: -443.884205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.884205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.335611 (E_RNA) where: Base-Base interactions energy: -316.775 where: short stacking energy: -113.915 Base-Backbone interact. energy: -0.231 local terms energy: -130.329016 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -31.504 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: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -398.256140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.256140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.163874 (E_RNA) where: Base-Base interactions energy: -291.008 where: short stacking energy: -96.911 Base-Backbone interact. energy: 4.951 local terms energy: -121.106362 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 8.908 (S_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: -563.997870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.997870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.455698 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.128 local terms energy: -154.842381 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -531.383269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.383269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.271349 (E_RNA) where: Base-Base interactions energy: -388.541 where: short stacking energy: -136.232 Base-Backbone interact. energy: -0.055 local terms energy: -144.675543 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -491.779341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.779341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.879877 (E_RNA) where: Base-Base interactions energy: -353.484 where: short stacking energy: -128.460 Base-Backbone interact. energy: -1.098 local terms energy: -146.913344 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 9.101 (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: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -484.857707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.857707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.652270 (E_RNA) where: Base-Base interactions energy: -353.405 where: short stacking energy: -125.354 Base-Backbone interact. energy: 0.515 local terms energy: -134.762160 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -456.771273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.771273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.261220 (E_RNA) where: Base-Base interactions energy: -327.204 where: short stacking energy: -114.590 Base-Backbone interact. energy: 0.630 local terms energy: -136.123213 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -444.048799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.048799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.795134 (E_RNA) where: Base-Base interactions energy: -322.834 where: short stacking energy: -115.957 Base-Backbone interact. energy: -0.246 local terms energy: -124.714837 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -458.635192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.635192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.086144 (E_RNA) where: Base-Base interactions energy: -340.343 where: short stacking energy: -119.433 Base-Backbone interact. energy: 1.792 local terms energy: -122.535123 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -413.504565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.504565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.143785 (E_RNA) where: Base-Base interactions energy: -297.075 where: short stacking energy: -109.575 Base-Backbone interact. energy: -0.633 local terms energy: -127.436302 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 11.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: -400.518169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.518169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.302242 (E_RNA) where: Base-Base interactions energy: -291.792 where: short stacking energy: -104.610 Base-Backbone interact. energy: -0.292 local terms energy: -115.219119 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 6.784 (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: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -565.592473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.592473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.405418 (E_RNA) where: Base-Base interactions energy: -407.366 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.141 local terms energy: -161.898339 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -524.967289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.967289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.082888 (E_RNA) where: Base-Base interactions energy: -397.738 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.044 local terms energy: -127.300418 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -36.978 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: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -495.096874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.096874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.826164 (E_RNA) where: Base-Base interactions energy: -371.184 where: short stacking energy: -127.892 Base-Backbone interact. energy: -0.335 local terms energy: -127.053152 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -498.852359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.852359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.320104 (E_RNA) where: Base-Base interactions energy: -367.527 where: short stacking energy: -124.309 Base-Backbone interact. energy: 2.454 local terms energy: -136.247005 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -457.522048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.522048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.244439 (E_RNA) where: Base-Base interactions energy: -331.192 where: short stacking energy: -112.902 Base-Backbone interact. energy: 0.220 local terms energy: -129.272177 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -469.063486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.063486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.134996 (E_RNA) where: Base-Base interactions energy: -345.653 where: short stacking energy: -123.562 Base-Backbone interact. energy: 2.507 local terms energy: -127.989151 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -36.818 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: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -431.252732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.252732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.235967 (E_RNA) where: Base-Base interactions energy: -306.605 where: short stacking energy: -118.357 Base-Backbone interact. energy: -0.331 local terms energy: -134.300235 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 9.983 (S_DIST_RNA) chem. 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: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -425.892352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.892352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.056435 (E_RNA) where: Base-Base interactions energy: -313.872 where: short stacking energy: -120.898 Base-Backbone interact. energy: -0.114 local terms energy: -118.071233 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. 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: -407.533870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.533870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.052882 (E_RNA) where: Base-Base interactions energy: -300.681 where: short stacking energy: -113.522 Base-Backbone interact. energy: 3.279 local terms energy: -116.650915 where: bonds (distance) C4'-P energy: -11.004 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 6.519 (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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -566.864280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.864280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.728603 (E_RNA) where: Base-Base interactions energy: -411.300 where: short stacking energy: -154.555 Base-Backbone interact. energy: -0.286 local terms energy: -156.344644 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -544.411412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.411412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.601950 (E_RNA) where: Base-Base interactions energy: -398.910 where: short stacking energy: -142.544 Base-Backbone interact. energy: -0.261 local terms energy: -145.430153 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -512.205659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.205659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.979363 (E_RNA) where: Base-Base interactions energy: -380.259 where: short stacking energy: -136.644 Base-Backbone interact. energy: -0.375 local terms energy: -133.345496 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -506.494164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.494164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.307857 (E_RNA) where: Base-Base interactions energy: -365.051 where: short stacking energy: -133.529 Base-Backbone interact. energy: 0.503 local terms energy: -145.759697 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -493.161702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.161702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.786688 (E_RNA) where: Base-Base interactions energy: -362.489 where: short stacking energy: -130.653 Base-Backbone interact. energy: -0.078 local terms energy: -131.219934 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -38.051 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: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -450.050884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.050884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.164282 (E_RNA) where: Base-Base interactions energy: -327.611 where: short stacking energy: -116.502 Base-Backbone interact. energy: -0.559 local terms energy: -124.994075 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -484.623452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.623452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.973523 (E_RNA) where: Base-Base interactions energy: -369.808 where: short stacking energy: -136.095 Base-Backbone interact. energy: -0.320 local terms energy: -116.844702 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -420.026802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.026802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.694225 (E_RNA) where: Base-Base interactions energy: -321.238 where: short stacking energy: -114.449 Base-Backbone interact. energy: 2.264 local terms energy: -109.720960 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 8.667 (S_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: 18 Temperature: 1.350000 Total energy: -391.094739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.094739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.245512 (E_RNA) where: Base-Base interactions energy: -287.069 where: short stacking energy: -112.823 Base-Backbone interact. energy: -0.095 local terms energy: -120.081821 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 16.151 (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: 19 Temperature: 0.900000 Total energy: -562.470931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.470931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.855345 (E_RNA) where: Base-Base interactions energy: -405.848 where: short stacking energy: -149.162 Base-Backbone interact. energy: -0.355 local terms energy: -156.653266 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -45.027 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: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -545.462643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.462643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.301379 (E_RNA) where: Base-Base interactions energy: -397.097 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.164 local terms energy: -149.040334 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -40.474 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: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -518.357055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.357055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.555077 (E_RNA) where: Base-Base interactions energy: -374.753 where: short stacking energy: -135.184 Base-Backbone interact. energy: -0.468 local terms energy: -146.322639 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -523.129209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.129209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.914993 (E_RNA) where: Base-Base interactions energy: -384.371 where: short stacking energy: -143.967 Base-Backbone interact. energy: -0.247 local terms energy: -140.297796 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -488.243725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.243725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.923116 (E_RNA) where: Base-Base interactions energy: -355.956 where: short stacking energy: -131.752 Base-Backbone interact. energy: -0.309 local terms energy: -134.658108 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 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: -467.755903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.755903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.442660 (E_RNA) where: Base-Base interactions energy: -332.720 where: short stacking energy: -117.052 Base-Backbone interact. energy: -0.036 local terms energy: -138.686924 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -430.950127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.950127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.015527 (E_RNA) where: Base-Base interactions energy: -328.725 where: short stacking energy: -115.725 Base-Backbone interact. energy: 5.923 local terms energy: -114.213357 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 6.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -465.200063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.200063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.967301 (E_RNA) where: Base-Base interactions energy: -354.128 where: short stacking energy: -132.894 Base-Backbone interact. energy: -0.237 local terms energy: -114.602159 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -396.273164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.273164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.995801 (E_RNA) where: Base-Base interactions energy: -287.267 where: short stacking energy: -114.319 Base-Backbone interact. energy: -0.072 local terms energy: -116.655877 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 7.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -577.233903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.233903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.651990 (E_RNA) where: Base-Base interactions energy: -416.452 where: short stacking energy: -157.094 Base-Backbone interact. energy: 0.288 local terms energy: -161.487953 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -552.635104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.635104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.129184 (E_RNA) where: Base-Base interactions energy: -394.082 where: short stacking energy: -146.947 Base-Backbone interact. energy: 0.311 local terms energy: -159.358135 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -525.379306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.379306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.082335 (E_RNA) where: Base-Base interactions energy: -390.509 where: short stacking energy: -140.745 Base-Backbone interact. energy: -0.773 local terms energy: -135.941879 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -527.253973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.253973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.399133 (E_RNA) where: Base-Base interactions energy: -384.850 where: short stacking energy: -135.422 Base-Backbone interact. energy: -0.151 local terms energy: -142.397583 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -38.431 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: 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: -472.505385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.505385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.605750 (E_RNA) where: Base-Base interactions energy: -342.529 where: short stacking energy: -129.065 Base-Backbone interact. energy: 0.271 local terms energy: -134.347570 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -451.826539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.826539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.643304 (E_RNA) where: Base-Base interactions energy: -335.795 where: short stacking energy: -127.716 Base-Backbone interact. energy: 1.415 local terms energy: -120.263574 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -441.089027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.089027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.949747 (E_RNA) where: Base-Base interactions energy: -326.010 where: short stacking energy: -117.016 Base-Backbone interact. energy: -0.008 local terms energy: -119.931833 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -473.901362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.901362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.919160 (E_RNA) where: Base-Base interactions energy: -351.423 where: short stacking energy: -128.379 Base-Backbone interact. energy: -0.867 local terms energy: -126.628650 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -402.928214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.928214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.363866 (E_RNA) where: Base-Base interactions energy: -292.687 where: short stacking energy: -103.042 Base-Backbone interact. energy: -0.240 local terms energy: -116.436481 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 6.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -575.576365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.576365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.066919 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.300 local terms energy: -156.097271 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -535.067497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.067497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.421357 (E_RNA) where: Base-Base interactions energy: -385.381 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.133 local terms energy: -149.907673 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -38.875 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: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -523.091795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.091795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.702556 (E_RNA) where: Base-Base interactions energy: -383.934 where: short stacking energy: -122.467 Base-Backbone interact. energy: -0.263 local terms energy: -139.572127 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -527.649675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.649675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.353830 (E_RNA) where: Base-Base interactions energy: -380.386 where: short stacking energy: -140.320 Base-Backbone interact. energy: 1.016 local terms energy: -148.983510 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -509.043059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.043059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.483376 (E_RNA) where: Base-Base interactions energy: -379.197 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.315 local terms energy: -136.971115 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -463.965292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.965292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.487651 (E_RNA) where: Base-Base interactions energy: -339.287 where: short stacking energy: -126.645 Base-Backbone interact. energy: 3.462 local terms energy: -131.662470 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -451.815967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.815967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.502696 (E_RNA) where: Base-Base interactions energy: -326.629 where: short stacking energy: -116.474 Base-Backbone interact. energy: 1.023 local terms energy: -130.897115 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 4.687 (S_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: -493.665038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.665038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.834164 (E_RNA) where: Base-Base interactions energy: -359.090 where: short stacking energy: -137.757 Base-Backbone interact. energy: -0.550 local terms energy: -138.194279 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -424.719693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.719693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.241096 (E_RNA) where: Base-Base interactions energy: -314.099 where: short stacking energy: -104.101 Base-Backbone interact. energy: -0.323 local terms energy: -115.818435 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 5.521 (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: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -382.963002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.963002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.751348 (E_RNA) where: Base-Base interactions energy: -289.666 where: short stacking energy: -111.503 Base-Backbone interact. energy: -0.106 local terms energy: -105.978477 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 12.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -576.671729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.671729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.936000 (E_RNA) where: Base-Base interactions energy: -415.077 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.586 local terms energy: -161.272832 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -46.661 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: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -547.477412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.477412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.793214 (E_RNA) where: Base-Base interactions energy: -403.375 where: short stacking energy: -151.559 Base-Backbone interact. energy: 1.793 local terms energy: -146.211216 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -40.746 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: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -540.475715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.475715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.181757 (E_RNA) where: Base-Base interactions energy: -396.075 where: short stacking energy: -145.500 Base-Backbone interact. energy: 0.934 local terms energy: -146.040356 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -38.086 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: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -510.000950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.000950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.226787 (E_RNA) where: Base-Base interactions energy: -384.917 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.760 local terms energy: -125.550386 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -485.989230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.989230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.938736 (E_RNA) where: Base-Base interactions energy: -350.601 where: short stacking energy: -126.138 Base-Backbone interact. energy: 1.110 local terms energy: -139.448346 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -490.474866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.474866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.229647 (E_RNA) where: Base-Base interactions energy: -357.803 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.469 local terms energy: -138.957901 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -504.025183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.025183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.545767 (E_RNA) where: Base-Base interactions energy: -375.677 where: short stacking energy: -138.162 Base-Backbone interact. energy: -0.267 local terms energy: -129.601375 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -41.014 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: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -437.726260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.726260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.998303 (E_RNA) where: Base-Base interactions energy: -335.489 where: short stacking energy: -121.785 Base-Backbone interact. energy: -0.152 local terms energy: -106.358111 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -30.440 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: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -389.557154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.557154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.924762 (E_RNA) where: Base-Base interactions energy: -279.870 where: short stacking energy: -106.434 Base-Backbone interact. energy: -0.765 local terms energy: -117.289917 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -435.431973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.431973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.234155 (E_RNA) where: Base-Base interactions energy: -321.965 where: short stacking energy: -112.114 Base-Backbone interact. energy: -0.067 local terms energy: -117.202190 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -566.482684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.482684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.627630 (E_RNA) where: Base-Base interactions energy: -408.533 where: short stacking energy: -151.861 Base-Backbone interact. energy: -0.302 local terms energy: -157.792775 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -543.367496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.367496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.167302 (E_RNA) where: Base-Base interactions energy: -403.945 where: short stacking energy: -144.839 Base-Backbone interact. energy: -0.946 local terms energy: -139.276592 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -38.983 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: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -533.930116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.930116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.312087 (E_RNA) where: Base-Base interactions energy: -384.947 where: short stacking energy: -138.535 Base-Backbone interact. energy: -0.517 local terms energy: -148.848908 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -41.799 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: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -483.536150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.536150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.217734 (E_RNA) where: Base-Base interactions energy: -341.002 where: short stacking energy: -119.501 Base-Backbone interact. energy: 0.075 local terms energy: -145.290401 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -496.557195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.557195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.409185 (E_RNA) where: Base-Base interactions energy: -367.152 where: short stacking energy: -123.762 Base-Backbone interact. energy: 0.075 local terms energy: -131.332955 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -520.872472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.872472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.050688 (E_RNA) where: Base-Base interactions energy: -397.012 where: short stacking energy: -143.865 Base-Backbone interact. energy: -0.813 local terms energy: -123.225399 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -44.157 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: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -460.685855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.685855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.820522 (E_RNA) where: Base-Base interactions energy: -333.048 where: short stacking energy: -129.212 Base-Backbone interact. energy: -0.322 local terms energy: -131.449904 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -454.615856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.615856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.903208 (E_RNA) where: Base-Base interactions energy: -338.762 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.136 local terms energy: -118.006055 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -32.788 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: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -423.073913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.073913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.066747 (E_RNA) where: Base-Base interactions energy: -321.535 where: short stacking energy: -117.937 Base-Backbone interact. energy: 0.275 local terms energy: -109.806797 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 7.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -395.537842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.537842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.549701 (E_RNA) where: Base-Base interactions energy: -277.476 where: short stacking energy: -94.645 Base-Backbone interact. energy: -0.900 local terms energy: -125.173411 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. 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: -574.545044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.545044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.946897 (E_RNA) where: Base-Base interactions energy: -423.063 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.443 local terms energy: -151.440370 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -45.855 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: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -551.738023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.738023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.813466 (E_RNA) where: Base-Base interactions energy: -397.847 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.181 local terms energy: -154.784890 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -39.663 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: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -527.762168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.762168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.005061 (E_RNA) where: Base-Base interactions energy: -388.398 where: short stacking energy: -143.278 Base-Backbone interact. energy: 0.919 local terms energy: -143.525601 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 3.243 (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: 24 Temperature: 1.050000 Total energy: -478.576260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.576260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.914714 (E_RNA) where: Base-Base interactions energy: -345.247 where: short stacking energy: -117.973 Base-Backbone interact. energy: -0.566 local terms energy: -135.102609 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -32.680 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: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -528.638275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.638275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.275988 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -141.631 Base-Backbone interact. energy: -0.560 local terms energy: -139.079173 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -44.232 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: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -501.518303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.518303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.687688 (E_RNA) where: Base-Base interactions energy: -374.319 where: short stacking energy: -136.391 Base-Backbone interact. energy: -0.210 local terms energy: -132.063581 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -458.740146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.740146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.984977 (E_RNA) where: Base-Base interactions energy: -335.506 where: short stacking energy: -132.305 Base-Backbone interact. energy: -0.466 local terms energy: -132.507115 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 9.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -433.238491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.238491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.068042 (E_RNA) where: Base-Base interactions energy: -323.255 where: short stacking energy: -111.537 Base-Backbone interact. energy: -0.111 local terms energy: -111.701676 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 1.830 (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: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -420.630255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.630255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.402075 (E_RNA) where: Base-Base interactions energy: -309.726 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.975 local terms energy: -118.701789 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -405.702245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.702245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.897313 (E_RNA) where: Base-Base interactions energy: -294.724 where: short stacking energy: -99.980 Base-Backbone interact. energy: 0.419 local terms energy: -117.593054 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 6.195 (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: 25 Temperature: 0.900000 Total energy: -574.859836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.859836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.008202 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.342 local terms energy: -156.975260 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -44.150 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: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -539.798298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.798298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.125800 (E_RNA) where: Base-Base interactions energy: -390.629 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.255 local terms energy: -150.242693 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -532.547582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.547582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.028983 (E_RNA) where: Base-Base interactions energy: -392.350 where: short stacking energy: -141.860 Base-Backbone interact. energy: -0.262 local terms energy: -140.417037 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -542.655155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.655155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.657207 (E_RNA) where: Base-Base interactions energy: -399.289 where: short stacking energy: -150.199 Base-Backbone interact. energy: -0.296 local terms energy: -143.072870 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -484.684675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.684675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.245652 (E_RNA) where: Base-Base interactions energy: -346.701 where: short stacking energy: -116.150 Base-Backbone interact. energy: -0.430 local terms energy: -141.115238 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -493.318692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.318692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.026750 (E_RNA) where: Base-Base interactions energy: -376.068 where: short stacking energy: -132.746 Base-Backbone interact. energy: -0.580 local terms energy: -120.378426 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -463.505782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.505782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.973972 (E_RNA) where: Base-Base interactions energy: -336.097 where: short stacking energy: -119.368 Base-Backbone interact. energy: -0.123 local terms energy: -130.661465 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -420.012074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.012074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.027240 (E_RNA) where: Base-Base interactions energy: -316.181 where: short stacking energy: -112.766 Base-Backbone interact. energy: -0.378 local terms energy: -106.468216 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 3.015 (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: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -447.933546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.933546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.758536 (E_RNA) where: Base-Base interactions energy: -345.372 where: short stacking energy: -122.227 Base-Backbone interact. energy: -0.408 local terms energy: -109.978622 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 7.825 (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: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -404.994413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.994413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.394737 (E_RNA) where: Base-Base interactions energy: -291.123 where: short stacking energy: -107.441 Base-Backbone interact. energy: -0.394 local terms energy: -118.876936 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. 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: -543.745308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.745308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.277435 (E_RNA) where: Base-Base interactions energy: -404.891 where: short stacking energy: -144.957 Base-Backbone interact. energy: -0.140 local terms energy: -139.246283 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -39.916 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: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -566.943259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.943259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124955 (E_RNA) where: Base-Base interactions energy: -414.232 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.785 local terms energy: -152.107267 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -45.516 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: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -548.416348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.416348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.698085 (E_RNA) where: Base-Base interactions energy: -416.351 where: short stacking energy: -154.081 Base-Backbone interact. energy: -0.346 local terms energy: -132.001055 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -43.503 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -531.330566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.330566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.890961 (E_RNA) where: Base-Base interactions energy: -385.246 where: short stacking energy: -138.937 Base-Backbone interact. energy: -0.239 local terms energy: -146.406792 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -37.878 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: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -517.661890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.661890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.613753 (E_RNA) where: Base-Base interactions energy: -388.319 where: short stacking energy: -137.129 Base-Backbone interact. energy: -0.549 local terms energy: -129.745953 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -480.621210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.621210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.337633 (E_RNA) where: Base-Base interactions energy: -341.105 where: short stacking energy: -125.475 Base-Backbone interact. energy: 1.702 local terms energy: -144.934550 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -466.653426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.653426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.989893 (E_RNA) where: Base-Base interactions energy: -341.605 where: short stacking energy: -117.660 Base-Backbone interact. energy: -0.234 local terms energy: -129.151493 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 4.336 (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: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -439.399954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.399954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.807759 (E_RNA) where: Base-Base interactions energy: -323.355 where: short stacking energy: -122.151 Base-Backbone interact. energy: -1.058 local terms energy: -118.394667 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -427.379891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.379891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.896872 (E_RNA) where: Base-Base interactions energy: -302.820 where: short stacking energy: -100.691 Base-Backbone interact. energy: -0.064 local terms energy: -132.013112 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 7.517 (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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -425.535401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.535401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.248725 (E_RNA) where: Base-Base interactions energy: -314.176 where: short stacking energy: -117.356 Base-Backbone interact. energy: 0.046 local terms energy: -119.117952 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 7.713 (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: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -539.912877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.912877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.292172 (E_RNA) where: Base-Base interactions energy: -405.899 where: short stacking energy: -149.286 Base-Backbone interact. energy: 0.186 local terms energy: -134.579516 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -38.083 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: 27 Temperature: 0.950000 Total energy: -569.508585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.508585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.687231 (E_RNA) where: Base-Base interactions energy: -412.645 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.502 local terms energy: -156.539823 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -45.138 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: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -548.272524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.592998 (E_RNA) where: Base-Base interactions energy: -400.280 where: short stacking energy: -149.591 Base-Backbone interact. energy: -1.035 local terms energy: -147.278491 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -43.673 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: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -517.245591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.245591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.094637 (E_RNA) where: Base-Base interactions energy: -378.960 where: short stacking energy: -131.538 Base-Backbone interact. energy: -0.341 local terms energy: -139.793835 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -519.838721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.838721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.352167 (E_RNA) where: Base-Base interactions energy: -383.730 where: short stacking energy: -137.781 Base-Backbone interact. energy: 3.612 local terms energy: -140.234292 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -490.142867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.142867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.384291 (E_RNA) where: Base-Base interactions energy: -360.604 where: short stacking energy: -129.901 Base-Backbone interact. energy: -0.131 local terms energy: -133.649286 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -461.980379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.980379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.739403 (E_RNA) where: Base-Base interactions energy: -340.532 where: short stacking energy: -126.139 Base-Backbone interact. energy: 3.728 local terms energy: -131.936238 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -432.882691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.882691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.458411 (E_RNA) where: Base-Base interactions energy: -329.733 where: short stacking energy: -110.591 Base-Backbone interact. energy: -0.169 local terms energy: -106.556060 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. 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: -424.469082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.469082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.994347 (E_RNA) where: Base-Base interactions energy: -312.683 where: short stacking energy: -111.691 Base-Backbone interact. energy: -0.911 local terms energy: -114.399931 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -12.916 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -402.910425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.910425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.387332 (E_RNA) where: Base-Base interactions energy: -307.099 where: short stacking energy: -105.511 Base-Backbone interact. energy: 1.310 local terms energy: -107.598137 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 10.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -579.367620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.367620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.632942 (E_RNA) where: Base-Base interactions energy: -413.935 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.351 local terms energy: -165.346647 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -530.488741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.488741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.195143 (E_RNA) where: Base-Base interactions energy: -383.834 where: short stacking energy: -142.855 Base-Backbone interact. energy: -0.394 local terms energy: -148.967391 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -550.872935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.872935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.199519 (E_RNA) where: Base-Base interactions energy: -413.220 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.235 local terms energy: -137.744203 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -46.114 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: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -522.923586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.923586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.752558 (E_RNA) where: Base-Base interactions energy: -382.897 where: short stacking energy: -142.038 Base-Backbone interact. energy: -0.210 local terms energy: -143.645946 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -527.328152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.328152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.003220 (E_RNA) where: Base-Base interactions energy: -387.980 where: short stacking energy: -142.743 Base-Backbone interact. energy: -0.961 local terms energy: -139.062240 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -40.136 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: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -504.632963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.632963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.974262 (E_RNA) where: Base-Base interactions energy: -371.037 where: short stacking energy: -133.032 Base-Backbone interact. energy: 0.833 local terms energy: -137.888429 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -449.708744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.708744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.507801 (E_RNA) where: Base-Base interactions energy: -330.317 where: short stacking energy: -122.017 Base-Backbone interact. energy: -0.453 local terms energy: -123.738178 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -421.063098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.063098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.035761 (E_RNA) where: Base-Base interactions energy: -309.201 where: short stacking energy: -111.294 Base-Backbone interact. energy: 5.463 local terms energy: -123.298533 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -428.572114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.572114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.191813 (E_RNA) where: Base-Base interactions energy: -333.448 where: short stacking energy: -108.763 Base-Backbone interact. energy: 2.045 local terms energy: -99.788445 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -28.618 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: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -396.638238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.638238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.936488 (E_RNA) where: Base-Base interactions energy: -297.174 where: short stacking energy: -99.639 Base-Backbone interact. energy: 0.518 local terms energy: -104.280208 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -25.021 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: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -569.940224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.940224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.089569 (E_RNA) where: Base-Base interactions energy: -411.195 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.448 local terms energy: -158.445793 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -46.645 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: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -557.984439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.984439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.554738 (E_RNA) where: Base-Base interactions energy: -410.865 where: short stacking energy: -152.937 Base-Backbone interact. energy: -0.457 local terms energy: -147.232037 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -531.411807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.411807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.279482 (E_RNA) where: Base-Base interactions energy: -388.845 where: short stacking energy: -144.070 Base-Backbone interact. energy: -0.104 local terms energy: -144.330808 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -525.844306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.844306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.721855 (E_RNA) where: Base-Base interactions energy: -393.670 where: short stacking energy: -148.257 Base-Backbone interact. energy: 0.018 local terms energy: -133.069068 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -523.153446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.153446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.900398 (E_RNA) where: Base-Base interactions energy: -383.072 where: short stacking energy: -140.331 Base-Backbone interact. energy: -1.440 local terms energy: -140.388463 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -461.007182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.007182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.770720 (E_RNA) where: Base-Base interactions energy: -346.021 where: short stacking energy: -121.463 Base-Backbone interact. energy: -0.213 local terms energy: -122.536788 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 7.764 (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: 29 Temperature: 1.200000 Total energy: -484.318244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.318244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.893734 (E_RNA) where: Base-Base interactions energy: -363.101 where: short stacking energy: -127.144 Base-Backbone interact. energy: -0.738 local terms energy: -124.032767 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -412.327446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.327446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.947449 (E_RNA) where: Base-Base interactions energy: -312.666 where: short stacking energy: -111.641 Base-Backbone interact. energy: -0.305 local terms energy: -104.976555 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -424.871767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.871767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.468685 (E_RNA) where: Base-Base interactions energy: -303.983 where: short stacking energy: -113.829 Base-Backbone interact. energy: -0.051 local terms energy: -128.434403 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 7.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -411.992138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.992138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.364820 (E_RNA) where: Base-Base interactions energy: -312.168 where: short stacking energy: -105.385 Base-Backbone interact. energy: -0.832 local terms energy: -101.364397 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -565.998050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.998050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.624437 (E_RNA) where: Base-Base interactions energy: -408.382 where: short stacking energy: -155.657 Base-Backbone interact. energy: 0.274 local terms energy: -158.516659 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -560.899164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.899164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.270317 (E_RNA) where: Base-Base interactions energy: -416.496 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.311 local terms energy: -144.463183 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -47.198 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: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -535.722966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.722966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.094231 (E_RNA) where: Base-Base interactions energy: -383.396 where: short stacking energy: -139.073 Base-Backbone interact. energy: 1.885 local terms energy: -154.583774 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -39.446 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: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -520.382460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.382460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.700248 (E_RNA) where: Base-Base interactions energy: -387.831 where: short stacking energy: -137.172 Base-Backbone interact. energy: -0.039 local terms energy: -133.829764 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -524.623867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.623867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.430452 (E_RNA) where: Base-Base interactions energy: -389.577 where: short stacking energy: -143.565 Base-Backbone interact. energy: -0.517 local terms energy: -136.336480 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -41.503 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: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -458.866470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.866470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.175537 (E_RNA) where: Base-Base interactions energy: -335.530 where: short stacking energy: -124.983 Base-Backbone interact. energy: 1.319 local terms energy: -127.964242 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -474.904330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.904330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.253382 (E_RNA) where: Base-Base interactions energy: -347.791 where: short stacking energy: -128.024 Base-Backbone interact. energy: 0.481 local terms energy: -131.943389 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 4.349 (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: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -425.899798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.899798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.518734 (E_RNA) where: Base-Base interactions energy: -321.637 where: short stacking energy: -111.949 Base-Backbone interact. energy: 5.674 local terms energy: -114.555570 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -432.299597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.299597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.388729 (E_RNA) where: Base-Base interactions energy: -326.172 where: short stacking energy: -117.699 Base-Backbone interact. energy: -0.198 local terms energy: -111.018785 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -405.473085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.473085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.405708 (E_RNA) where: Base-Base interactions energy: -298.652 where: short stacking energy: -104.381 Base-Backbone interact. energy: 1.613 local terms energy: -112.366839 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 3.933 (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: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -573.147520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.147520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.599271 (E_RNA) where: Base-Base interactions energy: -418.005 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.484 local terms energy: -155.110302 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -42.737 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: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -537.138618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.138618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.004984 (E_RNA) where: Base-Base interactions energy: -389.482 where: short stacking energy: -142.058 Base-Backbone interact. energy: -0.248 local terms energy: -148.274646 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -40.420 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: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -557.686732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.686732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.204635 (E_RNA) where: Base-Base interactions energy: -416.366 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.406 local terms energy: -141.432531 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -42.845 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: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -522.895218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.895218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.755620 (E_RNA) where: Base-Base interactions energy: -388.937 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.139 local terms energy: -136.878576 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -520.222341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.222341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.802153 (E_RNA) where: Base-Base interactions energy: -389.459 where: short stacking energy: -139.859 Base-Backbone interact. energy: -1.252 local terms energy: -131.091776 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -39.474 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: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -486.579732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.579732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.127447 (E_RNA) where: Base-Base interactions energy: -362.532 where: short stacking energy: -128.236 Base-Backbone interact. energy: 2.566 local terms energy: -128.161596 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -35.480 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: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -458.480251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.480251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.132119 (E_RNA) where: Base-Base interactions energy: -337.316 where: short stacking energy: -116.596 Base-Backbone interact. energy: 0.314 local terms energy: -126.129505 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 4.652 (S_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: 31 Temperature: 1.250000 Total energy: -441.110089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.110089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.828942 (E_RNA) where: Base-Base interactions energy: -328.913 where: short stacking energy: -118.045 Base-Backbone interact. energy: 4.917 local terms energy: -118.832965 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 1.719 (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: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -416.338717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.338717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.140524 (E_RNA) where: Base-Base interactions energy: -314.788 where: short stacking energy: -117.264 Base-Backbone interact. energy: 1.220 local terms energy: -109.572556 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -425.112599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.112599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.273819 (E_RNA) where: Base-Base interactions energy: -323.411 where: short stacking energy: -110.816 Base-Backbone interact. energy: -0.081 local terms energy: -108.782350 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -573.085380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.085380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.681034 (E_RNA) where: Base-Base interactions energy: -412.172 where: short stacking energy: -155.150 Base-Backbone interact. energy: 0.063 local terms energy: -161.571916 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -545.832530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.832530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.086831 (E_RNA) where: Base-Base interactions energy: -400.385 where: short stacking energy: -150.144 Base-Backbone interact. energy: -1.022 local terms energy: -144.679916 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -35.762 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: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -558.171465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.171465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.630262 (E_RNA) where: Base-Base interactions energy: -407.770 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.345 local terms energy: -150.514381 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -537.684972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.684972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.562776 (E_RNA) where: Base-Base interactions energy: -400.897 where: short stacking energy: -145.569 Base-Backbone interact. energy: 0.439 local terms energy: -138.104211 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -502.389214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.389214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.546552 (E_RNA) where: Base-Base interactions energy: -367.480 where: short stacking energy: -131.315 Base-Backbone interact. energy: 1.606 local terms energy: -137.672044 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -517.263549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.263549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.999384 (E_RNA) where: Base-Base interactions energy: -384.263 where: short stacking energy: -137.873 Base-Backbone interact. energy: -0.205 local terms energy: -133.531688 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -37.513 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: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -433.015679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.015679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.709732 (E_RNA) where: Base-Base interactions energy: -311.621 where: short stacking energy: -106.879 Base-Backbone interact. energy: -0.183 local terms energy: -122.906170 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -432.360767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.360767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.611431 (E_RNA) where: Base-Base interactions energy: -320.999 where: short stacking energy: -119.035 Base-Backbone interact. energy: -0.146 local terms energy: -123.466781 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 12.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -418.103443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.103443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.009901 (E_RNA) where: Base-Base interactions energy: -285.398 where: short stacking energy: -100.113 Base-Backbone interact. energy: -0.036 local terms energy: -136.575617 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -384.281040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.281040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.776630 (E_RNA) where: Base-Base interactions energy: -293.256 where: short stacking energy: -104.532 Base-Backbone interact. energy: 1.173 local terms energy: -97.693496 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -23.520 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -573.482455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.482455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.051721 (E_RNA) where: Base-Base interactions energy: -416.287 where: short stacking energy: -158.386 Base-Backbone interact. energy: -0.261 local terms energy: -157.503468 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -43.536 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: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -568.219902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.219902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.513396 (E_RNA) where: Base-Base interactions energy: -414.541 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.332 local terms energy: -153.640080 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -43.541 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: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -529.532336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.532336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.840807 (E_RNA) where: Base-Base interactions energy: -387.802 where: short stacking energy: -140.231 Base-Backbone interact. energy: -0.309 local terms energy: -141.729600 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -36.829 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: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -522.419241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.419241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.355237 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.014 local terms energy: -136.365407 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -519.098174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.098174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.985176 (E_RNA) where: Base-Base interactions energy: -380.466 where: short stacking energy: -140.669 Base-Backbone interact. energy: -0.275 local terms energy: -139.244382 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -515.584725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.584725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.186991 (E_RNA) where: Base-Base interactions energy: -387.078 where: short stacking energy: -135.643 Base-Backbone interact. energy: -0.098 local terms energy: -130.010973 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -463.722182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.722182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.393043 (E_RNA) where: Base-Base interactions energy: -326.086 where: short stacking energy: -115.135 Base-Backbone interact. energy: -0.362 local terms energy: -144.080881 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -436.253354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.253354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.693624 (E_RNA) where: Base-Base interactions energy: -324.589 where: short stacking energy: -109.445 Base-Backbone interact. energy: 1.243 local terms energy: -116.348173 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -449.751915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.751915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.086708 (E_RNA) where: Base-Base interactions energy: -325.015 where: short stacking energy: -114.211 Base-Backbone interact. energy: 0.249 local terms energy: -129.321238 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -36.102 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: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -384.983960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.983960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.837911 (E_RNA) where: Base-Base interactions energy: -291.035 where: short stacking energy: -99.416 Base-Backbone interact. energy: 1.355 local terms energy: -99.158448 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -575.110669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.110669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.394605 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -147.739 Base-Backbone interact. energy: -0.648 local terms energy: -160.484023 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -47.904 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: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -564.172090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.172090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.348565 (E_RNA) where: Base-Base interactions energy: -404.992 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.518 local terms energy: -158.838559 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -45.123 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: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -542.927675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.927675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.635086 (E_RNA) where: Base-Base interactions energy: -407.824 where: short stacking energy: -149.629 Base-Backbone interact. energy: -0.030 local terms energy: -136.905887 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -526.935889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.935889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.554746 (E_RNA) where: Base-Base interactions energy: -377.911 where: short stacking energy: -134.887 Base-Backbone interact. energy: -1.948 local terms energy: -147.696160 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -516.154811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.154811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.038545 (E_RNA) where: Base-Base interactions energy: -388.025 where: short stacking energy: -149.381 Base-Backbone interact. energy: 0.397 local terms energy: -129.410454 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -506.595519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.595519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.423964 (E_RNA) where: Base-Base interactions energy: -369.172 where: short stacking energy: -137.906 Base-Backbone interact. energy: -0.321 local terms energy: -137.931076 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -477.462146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.462146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.622605 (E_RNA) where: Base-Base interactions energy: -342.165 where: short stacking energy: -125.763 Base-Backbone interact. energy: 0.840 local terms energy: -141.298203 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -420.671731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.671731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.940912 (E_RNA) where: Base-Base interactions energy: -316.225 where: short stacking energy: -110.455 Base-Backbone interact. energy: 2.888 local terms energy: -114.603590 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 7.269 (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: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -442.152071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.152071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.497110 (E_RNA) where: Base-Base interactions energy: -322.603 where: short stacking energy: -111.298 Base-Backbone interact. energy: 0.888 local terms energy: -125.782391 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -367.633138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.633138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.782485 (E_RNA) where: Base-Base interactions energy: -282.735 where: short stacking energy: -95.207 Base-Backbone interact. energy: 1.752 local terms energy: -94.799360 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -581.800940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.800940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.352169 (E_RNA) where: Base-Base interactions energy: -418.602 where: short stacking energy: -154.227 Base-Backbone interact. energy: -0.388 local terms energy: -163.361711 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -45.162 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: 35 Temperature: 0.950000 Total energy: -556.132737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.132737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.466971 (E_RNA) where: Base-Base interactions energy: -410.813 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.408 local terms energy: -145.246376 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -45.036 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -548.654352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.654352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.184840 (E_RNA) where: Base-Base interactions energy: -402.794 where: short stacking energy: -150.455 Base-Backbone interact. energy: -0.567 local terms energy: -146.434995 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -519.420791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.420791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.333317 (E_RNA) where: Base-Base interactions energy: -380.198 where: short stacking energy: -136.186 Base-Backbone interact. energy: -0.114 local terms energy: -142.021665 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -520.282467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.282467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.934578 (E_RNA) where: Base-Base interactions energy: -391.802 where: short stacking energy: -144.940 Base-Backbone interact. energy: 2.700 local terms energy: -132.833470 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -488.285762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.285762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.906768 (E_RNA) where: Base-Base interactions energy: -360.857 where: short stacking energy: -127.221 Base-Backbone interact. energy: 6.535 local terms energy: -134.584506 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -34.327 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: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -479.043171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.043171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.115480 (E_RNA) where: Base-Base interactions energy: -356.642 where: short stacking energy: -130.941 Base-Backbone interact. energy: -0.581 local terms energy: -125.892083 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -445.784646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.784646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.326826 (E_RNA) where: Base-Base interactions energy: -328.355 where: short stacking energy: -117.488 Base-Backbone interact. energy: 3.061 local terms energy: -126.032961 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -414.233049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.233049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.084620 (E_RNA) where: Base-Base interactions energy: -314.258 where: short stacking energy: -123.028 Base-Backbone interact. energy: 1.349 local terms energy: -113.175390 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 11.852 (S_DIST_RNA) chem. 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: -388.251039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.251039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.866730 (E_RNA) where: Base-Base interactions energy: -286.297 where: short stacking energy: -97.263 Base-Backbone interact. energy: 1.083 local terms energy: -107.652884 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -561.350356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.350356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.069190 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -151.967 Base-Backbone interact. energy: 2.774 local terms energy: -158.646362 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -572.918669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.918669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.026553 (E_RNA) where: Base-Base interactions energy: -419.492 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.378 local terms energy: -153.156043 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -45.942 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: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -546.611672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.611672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.252155 (E_RNA) where: Base-Base interactions energy: -400.046 where: short stacking energy: -145.891 Base-Backbone interact. energy: -0.008 local terms energy: -147.198775 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -515.678524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.678524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.651512 (E_RNA) where: Base-Base interactions energy: -379.875 where: short stacking energy: -138.817 Base-Backbone interact. energy: 0.239 local terms energy: -137.014764 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -39.515 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: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -520.925890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.925890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.170557 (E_RNA) where: Base-Base interactions energy: -373.354 where: short stacking energy: -133.944 Base-Backbone interact. energy: -0.832 local terms energy: -146.985166 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -38.218 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: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -507.186052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.186052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.201127 (E_RNA) where: Base-Base interactions energy: -370.752 where: short stacking energy: -137.813 Base-Backbone interact. energy: 2.169 local terms energy: -140.793441 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -486.914659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.914659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.172934 (E_RNA) where: Base-Base interactions energy: -355.770 where: short stacking energy: -128.968 Base-Backbone interact. energy: -0.334 local terms energy: -132.069249 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -39.884 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: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -443.762161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.762161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.011510 (E_RNA) where: Base-Base interactions energy: -324.221 where: short stacking energy: -112.672 Base-Backbone interact. energy: -0.312 local terms energy: -122.478826 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 3.249 (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: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -398.254357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.254357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.260977 (E_RNA) where: Base-Base interactions energy: -296.246 where: short stacking energy: -103.959 Base-Backbone interact. energy: 0.506 local terms energy: -108.521501 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 6.007 (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: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -389.592065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.592065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.283388 (E_RNA) where: Base-Base interactions energy: -289.634 where: short stacking energy: -105.919 Base-Backbone interact. energy: 2.460 local terms energy: -107.109279 where: bonds (distance) C4'-P energy: -9.177 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -30.086 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: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -568.214515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.214515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.609606 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.214 local terms energy: -151.703878 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -47.030 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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -551.477576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.477576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.357037 (E_RNA) where: Base-Base interactions energy: -402.823 where: short stacking energy: -152.116 Base-Backbone interact. energy: -0.054 local terms energy: -151.479358 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -567.014445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.014445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.292508 (E_RNA) where: Base-Base interactions energy: -411.990 where: short stacking energy: -152.258 Base-Backbone interact. energy: -0.333 local terms energy: -154.970191 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -44.679 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: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -513.843937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.843937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.646781 (E_RNA) where: Base-Base interactions energy: -381.357 where: short stacking energy: -144.054 Base-Backbone interact. energy: -0.466 local terms energy: -132.823927 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -506.819246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.819246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.947025 (E_RNA) where: Base-Base interactions energy: -370.017 where: short stacking energy: -140.539 Base-Backbone interact. energy: -0.685 local terms energy: -139.244819 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -517.108358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.108358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.715485 (E_RNA) where: Base-Base interactions energy: -387.035 where: short stacking energy: -141.357 Base-Backbone interact. energy: 0.995 local terms energy: -131.675448 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -36.848 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: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -467.417747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.417747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.147688 (E_RNA) where: Base-Base interactions energy: -349.888 where: short stacking energy: -131.863 Base-Backbone interact. energy: -0.815 local terms energy: -125.444167 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 8.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -435.945343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.945343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.921062 (E_RNA) where: Base-Base interactions energy: -328.695 where: short stacking energy: -107.060 Base-Backbone interact. energy: 1.795 local terms energy: -115.021392 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -401.315675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.315675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.428972 (E_RNA) where: Base-Base interactions energy: -284.158 where: short stacking energy: -101.910 Base-Backbone interact. energy: -1.054 local terms energy: -122.217344 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -389.773719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.773719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.694818 (E_RNA) where: Base-Base interactions energy: -285.420 where: short stacking energy: -111.264 Base-Backbone interact. energy: 2.885 local terms energy: -117.159486 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 9.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -560.912610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.912610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.843857 (E_RNA) where: Base-Base interactions energy: -411.636 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.120 local terms energy: -152.087604 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -563.657457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.657457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.776387 (E_RNA) where: Base-Base interactions energy: -413.291 where: short stacking energy: -151.054 Base-Backbone interact. energy: -0.202 local terms energy: -150.283453 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -43.031 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: 38 Temperature: 1.000000 Total energy: -568.546624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.546624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.825289 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -150.876 Base-Backbone interact. energy: -0.492 local terms energy: -156.050208 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -527.342691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.342691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.879122 (E_RNA) where: Base-Base interactions energy: -376.913 where: short stacking energy: -133.637 Base-Backbone interact. energy: 1.318 local terms energy: -152.284500 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -36.239 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -517.481496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.481496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.959292 (E_RNA) where: Base-Base interactions energy: -378.617 where: short stacking energy: -138.136 Base-Backbone interact. energy: 0.562 local terms energy: -140.904400 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -492.607038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.607038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.172627 (E_RNA) where: Base-Base interactions energy: -368.913 where: short stacking energy: -131.007 Base-Backbone interact. energy: -0.084 local terms energy: -125.175988 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -461.226099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.226099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.357823 (E_RNA) where: Base-Base interactions energy: -335.658 where: short stacking energy: -127.988 Base-Backbone interact. energy: -0.627 local terms energy: -129.080318 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -431.743756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.743756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.565677 (E_RNA) where: Base-Base interactions energy: -322.649 where: short stacking energy: -116.310 Base-Backbone interact. energy: 2.176 local terms energy: -118.092469 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 6.822 (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: 38 Temperature: 1.300000 Total energy: -408.876078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.876078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.488560 (E_RNA) where: Base-Base interactions energy: -308.495 where: short stacking energy: -110.774 Base-Backbone interact. energy: 0.635 local terms energy: -108.628689 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -385.948743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.948743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.496565 (E_RNA) where: Base-Base interactions energy: -263.623 where: short stacking energy: -92.784 Base-Backbone interact. energy: -0.369 local terms energy: -132.504401 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 10.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -560.730132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.730132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.998954 (E_RNA) where: Base-Base interactions energy: -411.266 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.032 local terms energy: -153.343222 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -567.043675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.043675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.400972 (E_RNA) where: Base-Base interactions energy: -412.277 where: short stacking energy: -158.881 Base-Backbone interact. energy: 0.002 local terms energy: -155.126761 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -568.081458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.081458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.387886 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.221 local terms energy: -155.558368 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -524.754214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.754214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.242463 (E_RNA) where: Base-Base interactions energy: -379.832 where: short stacking energy: -136.359 Base-Backbone interact. energy: -0.635 local terms energy: -144.775625 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -37.080 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: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -516.002145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.002145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.648525 (E_RNA) where: Base-Base interactions energy: -372.789 where: short stacking energy: -137.195 Base-Backbone interact. energy: 0.560 local terms energy: -144.745202 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -478.027745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.027745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.766237 (E_RNA) where: Base-Base interactions energy: -356.853 where: short stacking energy: -129.380 Base-Backbone interact. energy: -0.487 local terms energy: -123.426620 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -500.198222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.198222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.008642 (E_RNA) where: Base-Base interactions energy: -370.832 where: short stacking energy: -135.880 Base-Backbone interact. energy: 0.186 local terms energy: -130.362536 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -35.328 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: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -424.789832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.789832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.626443 (E_RNA) where: Base-Base interactions energy: -322.373 where: short stacking energy: -117.660 Base-Backbone interact. energy: -0.867 local terms energy: -108.386567 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 6.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -404.875672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.875672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.954449 (E_RNA) where: Base-Base interactions energy: -312.292 where: short stacking energy: -102.684 Base-Backbone interact. energy: 6.600 local terms energy: -111.262528 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 12.079 (S_DIST_RNA) chem. 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: -400.437762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.437762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.926965 (E_RNA) where: Base-Base interactions energy: -303.093 where: short stacking energy: -117.592 Base-Backbone interact. energy: 1.806 local terms energy: -104.640010 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -574.473102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.473102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.729563 (E_RNA) where: Base-Base interactions energy: -415.168 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.247 local terms energy: -159.314150 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -567.326108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.326108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.728920 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -151.604 Base-Backbone interact. energy: -0.026 local terms energy: -158.202319 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -43.853 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: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -560.019785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.019785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.716353 (E_RNA) where: Base-Base interactions energy: -407.450 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.055 local terms energy: -153.211157 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -531.506960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.506960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.073174 (E_RNA) where: Base-Base interactions energy: -390.601 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.924 local terms energy: -140.548877 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -525.707945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.707945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.477009 (E_RNA) where: Base-Base interactions energy: -384.570 where: short stacking energy: -143.390 Base-Backbone interact. energy: -0.065 local terms energy: -142.030109 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -461.972463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.972463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.556286 (E_RNA) where: Base-Base interactions energy: -345.655 where: short stacking energy: -129.492 Base-Backbone interact. energy: -0.623 local terms energy: -121.278327 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -488.416489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.416489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.199697 (E_RNA) where: Base-Base interactions energy: -356.003 where: short stacking energy: -121.298 Base-Backbone interact. energy: -0.094 local terms energy: -135.102197 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -428.861238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.861238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.770228 (E_RNA) where: Base-Base interactions energy: -312.176 where: short stacking energy: -114.225 Base-Backbone interact. energy: 1.404 local terms energy: -124.998169 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -29.694 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: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -397.260840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.260840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.490181 (E_RNA) where: Base-Base interactions energy: -292.814 where: short stacking energy: -101.771 Base-Backbone interact. energy: -0.728 local terms energy: -110.947606 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 7.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -393.036559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.036559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.635803 (E_RNA) where: Base-Base interactions energy: -290.620 where: short stacking energy: -110.554 Base-Backbone interact. energy: 1.594 local terms energy: -113.609839 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 9.599 (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: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -573.403240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.403240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.763311 (E_RNA) where: Base-Base interactions energy: -415.585 where: short stacking energy: -155.938 Base-Backbone interact. energy: -0.565 local terms energy: -157.612612 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -46.060 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: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -574.016429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.016429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.381687 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.117 local terms energy: -155.146505 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -45.686 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: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -562.717537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.717537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.095027 (E_RNA) where: Base-Base interactions energy: -412.831 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.279 local terms energy: -149.984572 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -44.701 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: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -507.522454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.522454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.258415 (E_RNA) where: Base-Base interactions energy: -378.432 where: short stacking energy: -141.897 Base-Backbone interact. energy: -0.684 local terms energy: -129.141700 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -36.777 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: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -516.712219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.712219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.601175 (E_RNA) where: Base-Base interactions energy: -374.647 where: short stacking energy: -140.176 Base-Backbone interact. energy: 0.785 local terms energy: -144.739212 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -508.702191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.702191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.617976 (E_RNA) where: Base-Base interactions energy: -368.536 where: short stacking energy: -130.113 Base-Backbone interact. energy: 0.442 local terms energy: -143.523503 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 2.916 (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: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -468.128355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.128355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.261457 (E_RNA) where: Base-Base interactions energy: -346.857 where: short stacking energy: -128.610 Base-Backbone interact. energy: 0.383 local terms energy: -127.787878 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -415.724353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.724353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.831640 (E_RNA) where: Base-Base interactions energy: -317.153 where: short stacking energy: -120.084 Base-Backbone interact. energy: -1.692 local terms energy: -105.986699 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 9.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -400.059237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.059237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.436576 (E_RNA) where: Base-Base interactions energy: -291.543 where: short stacking energy: -111.027 Base-Backbone interact. energy: 3.969 local terms energy: -121.862853 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 9.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -384.882548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.882548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.574560 (E_RNA) where: Base-Base interactions energy: -281.915 where: short stacking energy: -95.208 Base-Backbone interact. energy: 1.334 local terms energy: -106.993646 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -26.743 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -575.317721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.317721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.465210 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.275 local terms energy: -156.777806 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -43.314 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: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -565.896542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.896542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.268420 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.371 local terms energy: -155.471985 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -569.263710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.263710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.795699 (E_RNA) where: Base-Base interactions energy: -418.563 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.387 local terms energy: -152.555487 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -526.883316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.883316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.321484 (E_RNA) where: Base-Base interactions energy: -392.223 where: short stacking energy: -149.620 Base-Backbone interact. energy: -0.512 local terms energy: -134.586932 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -37.957 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: 42 Temperature: 1.100000 Total energy: -532.011539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.011539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.095364 (E_RNA) where: Base-Base interactions energy: -392.779 where: short stacking energy: -153.414 Base-Backbone interact. energy: -1.012 local terms energy: -139.303982 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -492.509183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.509183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.004368 (E_RNA) where: Base-Base interactions energy: -356.566 where: short stacking energy: -128.835 Base-Backbone interact. energy: 0.937 local terms energy: -138.375706 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -426.549089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.549089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.919943 (E_RNA) where: Base-Base interactions energy: -315.053 where: short stacking energy: -115.756 Base-Backbone interact. energy: 5.256 local terms energy: -127.122659 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: 10.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -468.371779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.371779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.834429 (E_RNA) where: Base-Base interactions energy: -351.130 where: short stacking energy: -139.209 Base-Backbone interact. energy: -1.988 local terms energy: -122.716287 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -398.540299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.540299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.795910 (E_RNA) where: Base-Base interactions energy: -302.329 where: short stacking energy: -93.100 Base-Backbone interact. energy: -0.454 local terms energy: -98.013512 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -385.673308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.673308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.145050 (E_RNA) where: Base-Base interactions energy: -283.447 where: short stacking energy: -94.870 Base-Backbone interact. energy: 0.112 local terms energy: -109.810840 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -12.061 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -575.314442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.314442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.563033 (E_RNA) where: Base-Base interactions energy: -416.712 where: short stacking energy: -151.153 Base-Backbone interact. energy: -0.242 local terms energy: -159.074677 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -564.106002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.106002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.366981 (E_RNA) where: Base-Base interactions energy: -414.771 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.255 local terms energy: -150.327065 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -559.250457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.250457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.647691 (E_RNA) where: Base-Base interactions energy: -406.930 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.276 local terms energy: -152.441190 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -48.172 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: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -536.301146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.301146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.212136 (E_RNA) where: Base-Base interactions energy: -383.305 where: short stacking energy: -140.359 Base-Backbone interact. energy: -0.878 local terms energy: -153.029615 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -527.804151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.804151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.799572 (E_RNA) where: Base-Base interactions energy: -381.741 where: short stacking energy: -139.896 Base-Backbone interact. energy: 4.466 local terms energy: -151.524600 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -500.858617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.858617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.497255 (E_RNA) where: Base-Base interactions energy: -365.994 where: short stacking energy: -130.069 Base-Backbone interact. energy: 1.481 local terms energy: -137.984183 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -444.250983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.250983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.312760 (E_RNA) where: Base-Base interactions energy: -326.369 where: short stacking energy: -121.922 Base-Backbone interact. energy: 4.833 local terms energy: -129.776363 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -445.273837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.273837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.730129 (E_RNA) where: Base-Base interactions energy: -326.168 where: short stacking energy: -123.437 Base-Backbone interact. energy: -0.811 local terms energy: -129.912626 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 11.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -379.367496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.367496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.061084 (E_RNA) where: Base-Base interactions energy: -288.996 where: short stacking energy: -103.771 Base-Backbone interact. energy: 0.093 local terms energy: -98.158285 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 7.694 (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: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -389.072913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.072913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.906506 (E_RNA) where: Base-Base interactions energy: -274.095 where: short stacking energy: -97.734 Base-Backbone interact. energy: -0.925 local terms energy: -123.886652 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -29.165 Dist. restrs. and SS energy: 9.834 (S_DIST_RNA) chem. 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: -573.401451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.401451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.799604 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.755 local terms energy: -155.407244 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -45.002 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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -579.370330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.370330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.565595 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.215 local terms energy: -159.910325 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -46.291 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: 44 Temperature: 1.000000 Total energy: -562.565567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.565567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.911195 (E_RNA) where: Base-Base interactions energy: -408.217 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.331 local terms energy: -154.363284 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -44.829 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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -533.778696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.778696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.343170 (E_RNA) where: Base-Base interactions energy: -400.931 where: short stacking energy: -152.541 Base-Backbone interact. energy: -0.069 local terms energy: -133.342826 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -39.942 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: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -518.621518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.621518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.368798 (E_RNA) where: Base-Base interactions energy: -388.052 where: short stacking energy: -141.820 Base-Backbone interact. energy: -0.071 local terms energy: -131.246281 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -526.146000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.146000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.838869 (E_RNA) where: Base-Base interactions energy: -378.537 where: short stacking energy: -137.026 Base-Backbone interact. energy: 1.328 local terms energy: -149.629664 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -42.989 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: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -431.720840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.720840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.105613 (E_RNA) where: Base-Base interactions energy: -304.232 where: short stacking energy: -113.682 Base-Backbone interact. energy: 3.116 local terms energy: -135.989465 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 5.385 (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: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -439.787926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.787926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.942092 (E_RNA) where: Base-Base interactions energy: -308.092 where: short stacking energy: -126.383 Base-Backbone interact. energy: -2.197 local terms energy: -142.652751 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 13.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -413.320821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.320821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.872521 (E_RNA) where: Base-Base interactions energy: -300.770 where: short stacking energy: -112.021 Base-Backbone interact. energy: 3.801 local terms energy: -122.138110 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -322.355513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.355513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.947738 (E_RNA) where: Base-Base interactions energy: -243.329 where: short stacking energy: -89.891 Base-Backbone interact. energy: 2.294 local terms energy: -93.913055 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -19.984 Dist. restrs. and SS energy: 12.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -575.610182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.610182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.033142 (E_RNA) where: Base-Base interactions energy: -421.509 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.506 local terms energy: -154.591815 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -579.817721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.817721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.144300 (E_RNA) where: Base-Base interactions energy: -421.409 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.084 local terms energy: -158.651316 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -47.833 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: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -558.810270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.810270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.127439 (E_RNA) where: Base-Base interactions energy: -406.244 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.246 local terms energy: -152.637152 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -535.501773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.501773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.070057 (E_RNA) where: Base-Base interactions energy: -393.311 where: short stacking energy: -149.560 Base-Backbone interact. energy: -0.216 local terms energy: -142.543078 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -40.587 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: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -498.952803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.952803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.728157 (E_RNA) where: Base-Base interactions energy: -367.842 where: short stacking energy: -126.332 Base-Backbone interact. energy: -0.043 local terms energy: -131.843155 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -33.876 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: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -523.018221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.018221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.325364 (E_RNA) where: Base-Base interactions energy: -377.055 where: short stacking energy: -140.243 Base-Backbone interact. energy: -1.321 local terms energy: -145.949779 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -428.927097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.927097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.828687 (E_RNA) where: Base-Base interactions energy: -307.597 where: short stacking energy: -110.057 Base-Backbone interact. energy: -0.600 local terms energy: -126.631927 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -456.052033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.052033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.830192 (E_RNA) where: Base-Base interactions energy: -334.588 where: short stacking energy: -125.034 Base-Backbone interact. energy: 0.509 local terms energy: -128.751020 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -399.612073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.612073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.791913 (E_RNA) where: Base-Base interactions energy: -279.520 where: short stacking energy: -99.264 Base-Backbone interact. energy: 2.511 local terms energy: -128.054328 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -351.322358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.322358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.323673 (E_RNA) where: Base-Base interactions energy: -255.150 where: short stacking energy: -99.828 Base-Backbone interact. energy: -0.736 local terms energy: -108.438058 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 13.001 (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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -578.871029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.871029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.423581 (E_RNA) where: Base-Base interactions energy: -420.132 where: short stacking energy: -158.620 Base-Backbone interact. energy: 0.249 local terms energy: -159.540298 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -567.782960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.782960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.277708 (E_RNA) where: Base-Base interactions energy: -407.672 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.448 local terms energy: -160.158309 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -47.539 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: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -551.455867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.455867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.731267 (E_RNA) where: Base-Base interactions energy: -410.003 where: short stacking energy: -158.077 Base-Backbone interact. energy: 1.204 local terms energy: -142.932135 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -38.545 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: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -569.924598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.924598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.193164 (E_RNA) where: Base-Base interactions energy: -407.534 where: short stacking energy: -150.715 Base-Backbone interact. energy: -0.288 local terms energy: -162.371535 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -533.640573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.640573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.820879 (E_RNA) where: Base-Base interactions energy: -393.791 where: short stacking energy: -141.083 Base-Backbone interact. energy: -1.167 local terms energy: -140.066133 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -512.925426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.925426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.645494 (E_RNA) where: Base-Base interactions energy: -383.699 where: short stacking energy: -145.082 Base-Backbone interact. energy: 2.041 local terms energy: -132.987742 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -435.037158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.037158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.843997 (E_RNA) where: Base-Base interactions energy: -317.609 where: short stacking energy: -114.977 Base-Backbone interact. energy: 1.751 local terms energy: -121.985924 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -431.047616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.047616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.626398 (E_RNA) where: Base-Base interactions energy: -317.332 where: short stacking energy: -111.619 Base-Backbone interact. energy: 1.598 local terms energy: -125.892554 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 10.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -396.832015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.832015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.908674 (E_RNA) where: Base-Base interactions energy: -297.220 where: short stacking energy: -98.720 Base-Backbone interact. energy: 4.840 local terms energy: -113.528621 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 9.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -332.990090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.990090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.646540 (E_RNA) where: Base-Base interactions energy: -247.235 where: short stacking energy: -77.909 Base-Backbone interact. energy: 10.654 local terms energy: -105.065809 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 8.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -572.718117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.718117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.857815 (E_RNA) where: Base-Base interactions energy: -415.830 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.591 local terms energy: -156.437504 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -46.060 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: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -550.964857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.964857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.196944 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -147.286 Base-Backbone interact. energy: 1.105 local terms energy: -151.685818 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -40.364 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: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -565.683656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.683656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.941850 (E_RNA) where: Base-Base interactions energy: -406.308 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.258 local terms energy: -159.375414 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -43.324 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: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -556.994359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.994359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.404366 (E_RNA) where: Base-Base interactions energy: -407.071 where: short stacking energy: -152.031 Base-Backbone interact. energy: -0.214 local terms energy: -150.119248 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -47.447 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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -524.898645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.898645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.549485 (E_RNA) where: Base-Base interactions energy: -387.391 where: short stacking energy: -142.225 Base-Backbone interact. energy: -0.486 local terms energy: -138.912134 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -503.713864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.713864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.873197 (E_RNA) where: Base-Base interactions energy: -388.725 where: short stacking energy: -143.362 Base-Backbone interact. energy: 1.188 local terms energy: -117.336933 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -430.567393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.567393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.810534 (E_RNA) where: Base-Base interactions energy: -318.348 where: short stacking energy: -109.073 Base-Backbone interact. energy: -0.338 local terms energy: -117.124476 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -425.963244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.963244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.016540 (E_RNA) where: Base-Base interactions energy: -319.718 where: short stacking energy: -122.917 Base-Backbone interact. energy: 0.909 local terms energy: -121.207459 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 14.053 (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: 47 Temperature: 1.300000 Total energy: -390.279928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.279928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.975638 (E_RNA) where: Base-Base interactions energy: -291.961 where: short stacking energy: -94.066 Base-Backbone interact. energy: -0.120 local terms energy: -103.894759 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -359.212738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.212738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.992870 (E_RNA) where: Base-Base interactions energy: -247.923 where: short stacking energy: -86.494 Base-Backbone interact. energy: 1.191 local terms energy: -124.260974 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 11.780 (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: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -573.666037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.666037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.839146 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.005 local terms energy: -151.059477 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -48.101 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: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -550.929081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.929081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.219036 (E_RNA) where: Base-Base interactions energy: -402.383 where: short stacking energy: -143.850 Base-Backbone interact. energy: -0.530 local terms energy: -148.305631 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -41.403 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: 48 Temperature: 1.000000 Total energy: -560.161024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.161024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.825945 (E_RNA) where: Base-Base interactions energy: -407.955 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.336 local terms energy: -152.764520 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -553.900303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.900303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.549374 (E_RNA) where: Base-Base interactions energy: -405.118 where: short stacking energy: -147.043 Base-Backbone interact. energy: -0.419 local terms energy: -149.011877 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -47.051 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: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -509.113376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.113376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.932563 (E_RNA) where: Base-Base interactions energy: -369.954 where: short stacking energy: -136.836 Base-Backbone interact. energy: 0.314 local terms energy: -140.349213 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -521.133956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.133956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.468505 (E_RNA) where: Base-Base interactions energy: -385.314 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.015 local terms energy: -137.139291 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -431.740108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.740108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.513059 (E_RNA) where: Base-Base interactions energy: -326.208 where: short stacking energy: -116.817 Base-Backbone interact. energy: 3.503 local terms energy: -116.807744 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 7.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -420.014420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.014420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.962682 (E_RNA) where: Base-Base interactions energy: -312.607 where: short stacking energy: -111.053 Base-Backbone interact. energy: -0.697 local terms energy: -117.659133 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 10.948 (S_DIST_RNA) chem. 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: -402.139201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.139201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.701319 (E_RNA) where: Base-Base interactions energy: -297.519 where: short stacking energy: -104.467 Base-Backbone interact. energy: 0.848 local terms energy: -111.030165 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 5.562 (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: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -374.340002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.340002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.180358 (E_RNA) where: Base-Base interactions energy: -271.863 where: short stacking energy: -94.785 Base-Backbone interact. energy: -1.057 local terms energy: -108.260862 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -571.966112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.966112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.237583 (E_RNA) where: Base-Base interactions energy: -406.581 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.016 local terms energy: -165.640708 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -48.811 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: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -573.488498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.783490 (E_RNA) where: Base-Base interactions energy: -412.286 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.062 local terms energy: -161.802473 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -540.053351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.053351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.918815 (E_RNA) where: Base-Base interactions energy: -393.873 where: short stacking energy: -145.691 Base-Backbone interact. energy: 1.617 local terms energy: -148.662489 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -545.347839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.347839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.793432 (E_RNA) where: Base-Base interactions energy: -405.878 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.242 local terms energy: -139.928500 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -532.901868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.901868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.386730 (E_RNA) where: Base-Base interactions energy: -392.141 where: short stacking energy: -142.529 Base-Backbone interact. energy: -0.925 local terms energy: -140.319999 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -509.496661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.496661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.302696 (E_RNA) where: Base-Base interactions energy: -382.477 where: short stacking energy: -140.380 Base-Backbone interact. energy: 2.722 local terms energy: -133.547221 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -418.183119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.183119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.280430 (E_RNA) where: Base-Base interactions energy: -321.966 where: short stacking energy: -117.692 Base-Backbone interact. energy: -0.199 local terms energy: -103.114982 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -420.781031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.781031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.086237 (E_RNA) where: Base-Base interactions energy: -313.823 where: short stacking energy: -118.414 Base-Backbone interact. energy: 2.642 local terms energy: -114.904794 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -25.023 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: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -437.472996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.472996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.214234 (E_RNA) where: Base-Base interactions energy: -315.704 where: short stacking energy: -107.331 Base-Backbone interact. energy: -0.014 local terms energy: -129.496332 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -31.475 Dist. restrs. and SS energy: 7.741 (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: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -381.992133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.992133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.594113 (E_RNA) where: Base-Base interactions energy: -274.735 where: short stacking energy: -98.027 Base-Backbone interact. energy: 0.249 local terms energy: -115.108183 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 7.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -571.609513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.609513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.130525 (E_RNA) where: Base-Base interactions energy: -411.201 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.318 local terms energy: -160.926900 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -570.433615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.433615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.665424 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -160.163 Base-Backbone interact. energy: 0.224 local terms energy: -157.324202 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -49.740 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: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -558.581432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.581432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.042870 (E_RNA) where: Base-Base interactions energy: -405.417 where: short stacking energy: -151.452 Base-Backbone interact. energy: -0.123 local terms energy: -154.002405 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -546.809391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.809391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.244122 (E_RNA) where: Base-Base interactions energy: -394.883 where: short stacking energy: -139.796 Base-Backbone interact. energy: -0.406 local terms energy: -152.954877 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -523.743048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.743048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.278295 (E_RNA) where: Base-Base interactions energy: -386.374 where: short stacking energy: -140.990 Base-Backbone interact. energy: -2.003 local terms energy: -135.901198 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -524.133665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.133665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.776574 (E_RNA) where: Base-Base interactions energy: -384.770 where: short stacking energy: -135.094 Base-Backbone interact. energy: -0.147 local terms energy: -139.859559 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -40.388 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: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -432.540065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.540065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.959575 (E_RNA) where: Base-Base interactions energy: -307.079 where: short stacking energy: -114.938 Base-Backbone interact. energy: 0.852 local terms energy: -134.732824 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 8.420 (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: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -409.438779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.438779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.924792 (E_RNA) where: Base-Base interactions energy: -304.302 where: short stacking energy: -109.851 Base-Backbone interact. energy: 0.391 local terms energy: -110.014054 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 4.486 (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: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -440.370405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.370405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.112671 (E_RNA) where: Base-Base interactions energy: -332.045 where: short stacking energy: -111.615 Base-Backbone interact. energy: -0.338 local terms energy: -113.730237 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -380.674724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.674724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.280485 (E_RNA) where: Base-Base interactions energy: -266.394 where: short stacking energy: -97.486 Base-Backbone interact. energy: 1.357 local terms energy: -127.346095 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 11.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -578.261728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.261728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.578486 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.346 local terms energy: -155.854854 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -46.648 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: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -579.269087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.269087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.445056 (E_RNA) where: Base-Base interactions energy: -420.758 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.041 local terms energy: -158.645304 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -51.397 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: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -557.978075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.978075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.482731 (E_RNA) where: Base-Base interactions energy: -403.468 where: short stacking energy: -151.606 Base-Backbone interact. energy: -0.659 local terms energy: -155.295890 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -546.004087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.004087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.785663 (E_RNA) where: Base-Base interactions energy: -408.365 where: short stacking energy: -152.784 Base-Backbone interact. energy: -0.817 local terms energy: -137.602695 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -528.433100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.433100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.203130 (E_RNA) where: Base-Base interactions energy: -384.449 where: short stacking energy: -138.226 Base-Backbone interact. energy: -0.619 local terms energy: -144.919237 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -515.269961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.269961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.924719 (E_RNA) where: Base-Base interactions energy: -373.263 where: short stacking energy: -139.770 Base-Backbone interact. energy: 1.076 local terms energy: -143.738406 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -449.040063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.040063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.828289 (E_RNA) where: Base-Base interactions energy: -342.540 where: short stacking energy: -123.884 Base-Backbone interact. energy: 2.133 local terms energy: -110.421031 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -443.756754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.756754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.225293 (E_RNA) where: Base-Base interactions energy: -337.891 where: short stacking energy: -131.149 Base-Backbone interact. energy: -0.283 local terms energy: -112.051334 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -400.098842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.098842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.260181 (E_RNA) where: Base-Base interactions energy: -300.329 where: short stacking energy: -93.368 Base-Backbone interact. energy: -1.690 local terms energy: -103.241998 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 5.161 (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: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -369.120891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.120891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.042639 (E_RNA) where: Base-Base interactions energy: -277.782 where: short stacking energy: -101.710 Base-Backbone interact. energy: 1.479 local terms energy: -105.876810 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 12.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -576.078145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.078145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.292275 (E_RNA) where: Base-Base interactions energy: -418.468 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.013 local terms energy: -157.811055 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -568.068936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.068936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.237781 (E_RNA) where: Base-Base interactions energy: -412.653 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.832 local terms energy: -154.752262 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -45.936 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: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -564.504741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.504741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.925336 (E_RNA) where: Base-Base interactions energy: -416.627 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.397 local terms energy: -147.901720 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -45.961 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: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -532.223462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.223462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.065785 (E_RNA) where: Base-Base interactions energy: -387.264 where: short stacking energy: -138.788 Base-Backbone interact. energy: -0.618 local terms energy: -146.184005 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -524.687138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.687138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.738476 (E_RNA) where: Base-Base interactions energy: -391.949 where: short stacking energy: -144.365 Base-Backbone interact. energy: -0.301 local terms energy: -133.487810 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -486.100622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.100622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.120047 (E_RNA) where: Base-Base interactions energy: -362.028 where: short stacking energy: -131.192 Base-Backbone interact. energy: -0.796 local terms energy: -126.296410 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -37.223 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: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -455.901632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.901632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.092655 (E_RNA) where: Base-Base interactions energy: -351.614 where: short stacking energy: -133.106 Base-Backbone interact. energy: 1.249 local terms energy: -108.942739 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 3.191 (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: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -440.332293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.332293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.886333 (E_RNA) where: Base-Base interactions energy: -330.057 where: short stacking energy: -108.331 Base-Backbone interact. energy: 1.059 local terms energy: -115.887956 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -405.286032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.286032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.228410 (E_RNA) where: Base-Base interactions energy: -289.529 where: short stacking energy: -107.142 Base-Backbone interact. energy: -0.401 local terms energy: -119.298446 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -359.186379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.186379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.039076 (E_RNA) where: Base-Base interactions energy: -268.633 where: short stacking energy: -101.266 Base-Backbone interact. energy: 2.817 local terms energy: -101.222842 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 7.853 (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: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -586.108960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.108960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.345753 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.002 local terms energy: -161.784270 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -48.140 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: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -569.079418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.079418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.294976 (E_RNA) where: Base-Base interactions energy: -411.571 where: short stacking energy: -155.038 Base-Backbone interact. energy: -0.445 local terms energy: -157.278058 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -559.940395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.940395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.398301 (E_RNA) where: Base-Base interactions energy: -408.909 where: short stacking energy: -151.571 Base-Backbone interact. energy: -0.292 local terms energy: -152.171276 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -539.232306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.232306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.679324 (E_RNA) where: Base-Base interactions energy: -399.183 where: short stacking energy: -145.555 Base-Backbone interact. energy: 0.525 local terms energy: -141.021452 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -525.919226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.919226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.474007 (E_RNA) where: Base-Base interactions energy: -395.602 where: short stacking energy: -146.560 Base-Backbone interact. energy: -0.584 local terms energy: -132.974721 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.687 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -489.169443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.169443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.562189 (E_RNA) where: Base-Base interactions energy: -354.978 where: short stacking energy: -133.624 Base-Backbone interact. energy: -0.900 local terms energy: -136.683461 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -467.504487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.504487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.842786 (E_RNA) where: Base-Base interactions energy: -343.552 where: short stacking energy: -119.015 Base-Backbone interact. energy: -0.878 local terms energy: -127.445094 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -424.754128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.754128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.404926 (E_RNA) where: Base-Base interactions energy: -318.394 where: short stacking energy: -116.064 Base-Backbone interact. energy: 0.881 local terms energy: -113.892083 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -413.553971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.553971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.114955 (E_RNA) where: Base-Base interactions energy: -330.360 where: short stacking energy: -114.443 Base-Backbone interact. energy: 3.340 local terms energy: -89.095118 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -346.777692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.777692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.138040 (E_RNA) where: Base-Base interactions energy: -238.456 where: short stacking energy: -95.313 Base-Backbone interact. energy: 2.276 local terms energy: -124.958029 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 14.360 (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: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -581.131950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.131950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.308930 (E_RNA) where: Base-Base interactions energy: -422.946 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.031 local terms energy: -158.331104 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -50.550 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: 54 Temperature: 0.950000 Total energy: -565.839396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.839396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.918241 (E_RNA) where: Base-Base interactions energy: -412.129 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.273 local terms energy: -153.516116 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -44.878 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: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -562.589647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.589647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.934540 (E_RNA) where: Base-Base interactions energy: -412.320 where: short stacking energy: -156.369 Base-Backbone interact. energy: 1.421 local terms energy: -153.126990 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -526.313620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.313620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.184761 (E_RNA) where: Base-Base interactions energy: -394.652 where: short stacking energy: -149.009 Base-Backbone interact. energy: 0.392 local terms energy: -132.924951 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -37.668 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: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -528.248884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.248884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.808831 (E_RNA) where: Base-Base interactions energy: -391.999 where: short stacking energy: -143.588 Base-Backbone interact. energy: -0.633 local terms energy: -136.176951 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -40.913 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: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -503.119160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.119160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.969131 (E_RNA) where: Base-Base interactions energy: -375.641 where: short stacking energy: -139.136 Base-Backbone interact. energy: 3.079 local terms energy: -132.407807 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -449.712114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.712114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.490235 (E_RNA) where: Base-Base interactions energy: -344.991 where: short stacking energy: -120.448 Base-Backbone interact. energy: 0.354 local terms energy: -110.262504 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -428.535593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.535593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.216189 (E_RNA) where: Base-Base interactions energy: -317.170 where: short stacking energy: -120.738 Base-Backbone interact. energy: -0.516 local terms energy: -116.530595 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 5.681 (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: 54 Temperature: 1.300000 Total energy: -409.668754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.668754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.866379 (E_RNA) where: Base-Base interactions energy: -306.178 where: short stacking energy: -102.187 Base-Backbone interact. energy: -0.727 local terms energy: -105.961211 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 3.198 (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: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -364.961192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.961192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.008752 (E_RNA) where: Base-Base interactions energy: -279.128 where: short stacking energy: -106.147 Base-Backbone interact. energy: 0.332 local terms energy: -101.212739 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 15.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -583.628788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.628788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980881 (E_RNA) where: Base-Base interactions energy: -428.802 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.123 local terms energy: -155.056453 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -50.153 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: 55 Temperature: 0.950000 Total energy: -567.613194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.613194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.935627 (E_RNA) where: Base-Base interactions energy: -407.874 where: short stacking energy: -153.542 Base-Backbone interact. energy: -0.410 local terms energy: -159.651474 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -46.290 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: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -556.289822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.289822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.662304 (E_RNA) where: Base-Base interactions energy: -406.218 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.734 local terms energy: -149.818606 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 0.372 (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: 55 Temperature: 1.050000 Total energy: -517.419440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.419440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.974984 (E_RNA) where: Base-Base interactions energy: -381.015 where: short stacking energy: -142.624 Base-Backbone interact. energy: 0.543 local terms energy: -138.025178 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -530.795374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.795374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.147661 (E_RNA) where: Base-Base interactions energy: -384.027 where: short stacking energy: -146.257 Base-Backbone interact. energy: -0.318 local terms energy: -146.801766 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -40.026 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: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -455.848939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.848939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.942040 (E_RNA) where: Base-Base interactions energy: -330.577 where: short stacking energy: -120.758 Base-Backbone interact. energy: -0.174 local terms energy: -129.191671 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -502.446510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.446510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.656904 (E_RNA) where: Base-Base interactions energy: -375.409 where: short stacking energy: -142.117 Base-Backbone interact. energy: -0.172 local terms energy: -128.075927 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -36.369 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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -435.453787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.453787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.144670 (E_RNA) where: Base-Base interactions energy: -314.224 where: short stacking energy: -110.574 Base-Backbone interact. energy: -0.617 local terms energy: -123.304251 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -404.470784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.470784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.288909 (E_RNA) where: Base-Base interactions energy: -296.236 where: short stacking energy: -102.189 Base-Backbone interact. energy: 1.300 local terms energy: -113.353532 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -386.595657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.595657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.337749 (E_RNA) where: Base-Base interactions energy: -293.973 where: short stacking energy: -100.420 Base-Backbone interact. energy: 1.664 local terms energy: -102.130817 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -587.206329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.206329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.500424 (E_RNA) where: Base-Base interactions energy: -423.458 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.004 local terms energy: -164.039038 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -565.525373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.525373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.581254 (E_RNA) where: Base-Base interactions energy: -422.825 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.285 local terms energy: -142.470862 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -45.331 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: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -567.614403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.614403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.730244 (E_RNA) where: Base-Base interactions energy: -412.148 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.272 local terms energy: -155.846530 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -528.760380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.760380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.900658 (E_RNA) where: Base-Base interactions energy: -387.598 where: short stacking energy: -136.757 Base-Backbone interact. energy: 0.498 local terms energy: -142.949538 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -527.059297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.059297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.788093 (E_RNA) where: Base-Base interactions energy: -381.399 where: short stacking energy: -137.012 Base-Backbone interact. energy: -1.764 local terms energy: -144.625332 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -38.661 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: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -475.559005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.559005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.997526 (E_RNA) where: Base-Base interactions energy: -354.778 where: short stacking energy: -126.763 Base-Backbone interact. energy: -0.556 local terms energy: -125.663056 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -497.704001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.704001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.442473 (E_RNA) where: Base-Base interactions energy: -358.542 where: short stacking energy: -133.922 Base-Backbone interact. energy: -0.301 local terms energy: -141.599055 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -417.219171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.219171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.816919 (E_RNA) where: Base-Base interactions energy: -304.736 where: short stacking energy: -113.206 Base-Backbone interact. energy: 0.318 local terms energy: -117.399455 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -420.408826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.408826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.769040 (E_RNA) where: Base-Base interactions energy: -304.870 where: short stacking energy: -99.685 Base-Backbone interact. energy: 2.668 local terms energy: -122.566868 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -381.387720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.387720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.791616 (E_RNA) where: Base-Base interactions energy: -282.922 where: short stacking energy: -101.430 Base-Backbone interact. energy: 2.420 local terms energy: -112.436504 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -22.329 Dist. restrs. and SS energy: 11.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -592.943372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.943372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.406772 (E_RNA) where: Base-Base interactions energy: -422.310 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.003 local terms energy: -171.093779 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -565.502430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.502430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.783753 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.221 local terms energy: -153.529297 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -43.586 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: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -555.732318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.732318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.843426 (E_RNA) where: Base-Base interactions energy: -410.683 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.386 local terms energy: -144.775281 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -45.878 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: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -535.269247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.269247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.627751 (E_RNA) where: Base-Base interactions energy: -404.320 where: short stacking energy: -148.439 Base-Backbone interact. energy: -1.528 local terms energy: -129.780049 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -40.111 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: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -530.308586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.308586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.586712 (E_RNA) where: Base-Base interactions energy: -385.981 where: short stacking energy: -142.125 Base-Backbone interact. energy: -0.154 local terms energy: -144.451862 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -40.294 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: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -502.276504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.276504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.118105 (E_RNA) where: Base-Base interactions energy: -373.906 where: short stacking energy: -141.056 Base-Backbone interact. energy: 1.034 local terms energy: -131.246011 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 1.842 (S_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: 57 Temperature: 1.200000 Total energy: -457.096693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.096693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.757200 (E_RNA) where: Base-Base interactions energy: -340.379 where: short stacking energy: -125.440 Base-Backbone interact. energy: -0.605 local terms energy: -123.772998 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. 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: -427.563409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.563409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.841664 (E_RNA) where: Base-Base interactions energy: -319.033 where: short stacking energy: -108.501 Base-Backbone interact. energy: 3.832 local terms energy: -119.640781 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 7.278 (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: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -421.347330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.347330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.506201 (E_RNA) where: Base-Base interactions energy: -318.109 where: short stacking energy: -108.339 Base-Backbone interact. energy: 1.810 local terms energy: -109.207231 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -22.938 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: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -372.299948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.299948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.388172 (E_RNA) where: Base-Base interactions energy: -282.697 where: short stacking energy: -94.250 Base-Backbone interact. energy: 6.429 local terms energy: -104.499515 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -587.130390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.130390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.394634 (E_RNA) where: Base-Base interactions energy: -421.552 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.001 local terms energy: -165.841830 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -49.541 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: 58 Temperature: 0.950000 Total energy: -568.649685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.649685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.918560 (E_RNA) where: Base-Base interactions energy: -417.110 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.330 local terms energy: -151.478020 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -48.149 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -562.256641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.256641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.511279 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.183 local terms energy: -156.775206 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -532.419160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.419160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.925479 (E_RNA) where: Base-Base interactions energy: -394.939 where: short stacking energy: -147.618 Base-Backbone interact. energy: 1.427 local terms energy: -139.413046 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -42.253 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: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -513.651902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.651902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.232207 (E_RNA) where: Base-Base interactions energy: -381.546 where: short stacking energy: -142.465 Base-Backbone interact. energy: 0.098 local terms energy: -132.784390 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -520.686319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.686319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.948499 (E_RNA) where: Base-Base interactions energy: -378.263 where: short stacking energy: -141.941 Base-Backbone interact. energy: 0.412 local terms energy: -146.097610 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 3.262 (S_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: 58 Temperature: 1.200000 Total energy: -442.007376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.007376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.905159 (E_RNA) where: Base-Base interactions energy: -334.326 where: short stacking energy: -122.155 Base-Backbone interact. energy: -0.731 local terms energy: -115.848447 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 8.898 (S_DIST_RNA) chem. 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: -422.123467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.123467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.201161 (E_RNA) where: Base-Base interactions energy: -313.171 where: short stacking energy: -107.515 Base-Backbone interact. energy: 3.078 local terms energy: -118.107351 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -422.043149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.043149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.485910 (E_RNA) where: Base-Base interactions energy: -324.292 where: short stacking energy: -109.297 Base-Backbone interact. energy: -0.502 local terms energy: -98.692440 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -367.555069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.555069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.013852 (E_RNA) where: Base-Base interactions energy: -275.087 where: short stacking energy: -90.222 Base-Backbone interact. energy: 3.208 local terms energy: -101.295173 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -588.965439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.965439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.311920 (E_RNA) where: Base-Base interactions energy: -428.020 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.001 local terms energy: -161.290448 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -49.311 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: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -557.951713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.951713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.350898 (E_RNA) where: Base-Base interactions energy: -404.638 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.354 local terms energy: -153.359016 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -556.690428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.690428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.268499 (E_RNA) where: Base-Base interactions energy: -403.382 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.327 local terms energy: -154.948436 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -523.466433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.466433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.050278 (E_RNA) where: Base-Base interactions energy: -379.148 where: short stacking energy: -137.875 Base-Backbone interact. energy: 3.053 local terms energy: -149.955630 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -526.741694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.741694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.372502 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -147.539 Base-Backbone interact. energy: 4.325 local terms energy: -136.377040 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -39.816 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: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -518.796267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.796267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.103068 (E_RNA) where: Base-Base interactions energy: -385.646 where: short stacking energy: -139.202 Base-Backbone interact. energy: 1.119 local terms energy: -135.575688 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -454.055169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.055169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.198392 (E_RNA) where: Base-Base interactions energy: -338.059 where: short stacking energy: -122.398 Base-Backbone interact. energy: -0.332 local terms energy: -118.807714 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -423.032898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.032898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.604438 (E_RNA) where: Base-Base interactions energy: -318.990 where: short stacking energy: -113.862 Base-Backbone interact. energy: 1.206 local terms energy: -108.820178 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -418.502653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.502653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.682516 (E_RNA) where: Base-Base interactions energy: -320.624 where: short stacking energy: -117.910 Base-Backbone interact. energy: -0.451 local terms energy: -103.607539 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -360.525769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.525769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.302129 (E_RNA) where: Base-Base interactions energy: -258.118 where: short stacking energy: -89.975 Base-Backbone interact. energy: -0.261 local terms energy: -108.923937 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 6.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -568.532538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.532538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.652522 (E_RNA) where: Base-Base interactions energy: -408.345 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.330 local terms energy: -159.978176 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -46.012 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -580.470030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.470030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.604927 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.197 local terms energy: -155.429277 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -50.218 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: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -536.385276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.385276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.798192 (E_RNA) where: Base-Base interactions energy: -396.117 where: short stacking energy: -141.478 Base-Backbone interact. energy: 3.249 local terms energy: -143.931102 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -549.578347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.578347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.823792 (E_RNA) where: Base-Base interactions energy: -404.798 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.167 local terms energy: -144.858642 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -45.470 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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -526.548134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.548134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.755583 (E_RNA) where: Base-Base interactions energy: -387.549 where: short stacking energy: -140.652 Base-Backbone interact. energy: 2.349 local terms energy: -141.555931 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -41.676 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: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -521.548322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.548322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.553950 (E_RNA) where: Base-Base interactions energy: -371.219 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.697 local terms energy: -150.638257 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -446.719463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.719463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.987828 (E_RNA) where: Base-Base interactions energy: -330.466 where: short stacking energy: -120.507 Base-Backbone interact. energy: 2.893 local terms energy: -122.414804 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 3.268 (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: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -435.824275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.824275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.586241 (E_RNA) where: Base-Base interactions energy: -323.074 where: short stacking energy: -115.437 Base-Backbone interact. energy: -0.901 local terms energy: -116.611550 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -428.427866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.427866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.094294 (E_RNA) where: Base-Base interactions energy: -321.126 where: short stacking energy: -109.197 Base-Backbone interact. energy: 0.261 local terms energy: -113.229250 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -359.631671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.631671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.250536 (E_RNA) where: Base-Base interactions energy: -260.336 where: short stacking energy: -87.815 Base-Backbone interact. energy: -0.125 local terms energy: -109.796154 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 10.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -574.250241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.250241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.854311 (E_RNA) where: Base-Base interactions energy: -413.520 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.521 local terms energy: -160.813260 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -44.740 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: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -569.349508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.349508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.967123 (E_RNA) where: Base-Base interactions energy: -412.765 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.045 local terms energy: -157.156706 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -49.300 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: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -555.324493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.324493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.961160 (E_RNA) where: Base-Base interactions energy: -413.189 where: short stacking energy: -151.369 Base-Backbone interact. energy: 1.205 local terms energy: -143.976864 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -41.947 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: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -548.416928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.416928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.837452 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.280 local terms energy: -131.468520 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -535.829001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.829001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.279404 (E_RNA) where: Base-Base interactions energy: -397.888 where: short stacking energy: -145.832 Base-Backbone interact. energy: -0.454 local terms energy: -137.936805 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -530.423913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.423913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.430113 (E_RNA) where: Base-Base interactions energy: -393.779 where: short stacking energy: -138.621 Base-Backbone interact. energy: 4.810 local terms energy: -144.461804 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -421.023191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.023191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.503975 (E_RNA) where: Base-Base interactions energy: -312.908 where: short stacking energy: -103.232 Base-Backbone interact. energy: 2.454 local terms energy: -114.050050 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 3.481 (S_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: -441.544536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.544536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.064494 (E_RNA) where: Base-Base interactions energy: -326.221 where: short stacking energy: -112.560 Base-Backbone interact. energy: -0.440 local terms energy: -124.762414 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -429.265216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.265216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.404955 (E_RNA) where: Base-Base interactions energy: -311.343 where: short stacking energy: -107.762 Base-Backbone interact. energy: 0.500 local terms energy: -120.562385 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -26.656 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: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -361.205426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.205426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.867633 (E_RNA) where: Base-Base interactions energy: -278.561 where: short stacking energy: -107.412 Base-Backbone interact. energy: 4.674 local terms energy: -102.980426 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 15.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -585.467610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.467610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.666466 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.008 local terms energy: -157.106562 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.993 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: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -575.618653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.618653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.224594 (E_RNA) where: Base-Base interactions energy: -411.789 where: short stacking energy: -157.336 Base-Backbone interact. energy: -0.413 local terms energy: -164.022580 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -46.950 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: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -570.257372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.257372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.701601 (E_RNA) where: Base-Base interactions energy: -412.251 where: short stacking energy: -150.453 Base-Backbone interact. energy: 0.318 local terms energy: -158.948487 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -550.992619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.992619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.677790 (E_RNA) where: Base-Base interactions energy: -405.434 where: short stacking energy: -143.020 Base-Backbone interact. energy: -0.505 local terms energy: -145.738692 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -534.846365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.846365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.511831 (E_RNA) where: Base-Base interactions energy: -404.398 where: short stacking energy: -150.725 Base-Backbone interact. energy: 1.341 local terms energy: -132.454835 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -518.063816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.063816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.852190 (E_RNA) where: Base-Base interactions energy: -383.372 where: short stacking energy: -145.500 Base-Backbone interact. energy: -1.510 local terms energy: -133.970689 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -451.691065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.691065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.749583 (E_RNA) where: Base-Base interactions energy: -337.323 where: short stacking energy: -126.490 Base-Backbone interact. energy: 0.625 local terms energy: -124.051625 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 9.059 (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: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -421.711505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.711505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.482584 (E_RNA) where: Base-Base interactions energy: -301.257 where: short stacking energy: -110.804 Base-Backbone interact. energy: -0.675 local terms energy: -124.550881 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -382.318015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.318015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.651530 (E_RNA) where: Base-Base interactions energy: -281.661 where: short stacking energy: -95.345 Base-Backbone interact. energy: -0.200 local terms energy: -108.791009 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 8.334 (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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -387.884881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.884881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.876944 (E_RNA) where: Base-Base interactions energy: -294.836 where: short stacking energy: -107.289 Base-Backbone interact. energy: -1.159 local terms energy: -102.881787 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 10.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -587.207348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.207348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.611170 (E_RNA) where: Base-Base interactions energy: -422.533 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.013 local terms energy: -165.374154 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -570.997312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.997312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.155454 (E_RNA) where: Base-Base interactions energy: -408.050 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.207 local terms energy: -162.898970 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -47.924 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: 63 Temperature: 1.000000 Total energy: -568.359934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.359934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.496949 (E_RNA) where: Base-Base interactions energy: -414.285 where: short stacking energy: -148.991 Base-Backbone interact. energy: -0.457 local terms energy: -153.755120 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -45.529 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: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -540.294515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.294515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.063488 (E_RNA) where: Base-Base interactions energy: -380.604 where: short stacking energy: -143.468 Base-Backbone interact. energy: -0.454 local terms energy: -160.005076 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -535.223062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.223062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.831347 (E_RNA) where: Base-Base interactions energy: -393.453 where: short stacking energy: -148.938 Base-Backbone interact. energy: 2.751 local terms energy: -145.128877 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -519.830607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.830607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.762722 (E_RNA) where: Base-Base interactions energy: -380.622 where: short stacking energy: -129.668 Base-Backbone interact. energy: 1.125 local terms energy: -141.265627 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -461.846486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.846486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.688131 (E_RNA) where: Base-Base interactions energy: -342.353 where: short stacking energy: -123.094 Base-Backbone interact. energy: -1.103 local terms energy: -127.232939 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -377.213027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.213027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.923285 (E_RNA) where: Base-Base interactions energy: -282.900 where: short stacking energy: -92.129 Base-Backbone interact. energy: 0.703 local terms energy: -104.726618 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 9.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -411.339562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.339562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.594939 (E_RNA) where: Base-Base interactions energy: -310.663 where: short stacking energy: -119.624 Base-Backbone interact. energy: 1.156 local terms energy: -108.088033 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 6.255 (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: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -399.583725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.583725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.423226 (E_RNA) where: Base-Base interactions energy: -295.196 where: short stacking energy: -98.398 Base-Backbone interact. energy: 11.181 local terms energy: -122.408793 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -592.549055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.549055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.616047 (E_RNA) where: Base-Base interactions energy: -423.846 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.002 local terms energy: -168.768415 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -49.111 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: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -569.746880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.746880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.952647 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.274 local terms energy: -147.824343 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -553.629807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.629807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.137820 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -145.517 Base-Backbone interact. energy: -0.208 local terms energy: -152.844036 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -558.572810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.572810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.247331 (E_RNA) where: Base-Base interactions energy: -408.436 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.262 local terms energy: -150.550201 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -45.822 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: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -524.334125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.334125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.457468 (E_RNA) where: Base-Base interactions energy: -379.037 where: short stacking energy: -145.332 Base-Backbone interact. energy: -0.582 local terms energy: -146.838977 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -523.580974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.580974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.986479 (E_RNA) where: Base-Base interactions energy: -383.277 where: short stacking energy: -142.464 Base-Backbone interact. energy: -0.691 local terms energy: -140.254524 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -444.449296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.449296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.729995 (E_RNA) where: Base-Base interactions energy: -333.209 where: short stacking energy: -112.100 Base-Backbone interact. energy: -1.038 local terms energy: -113.482983 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -378.697784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.697784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.789999 (E_RNA) where: Base-Base interactions energy: -276.877 where: short stacking energy: -92.945 Base-Backbone interact. energy: -0.320 local terms energy: -107.593101 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -401.728704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.728704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.910122 (E_RNA) where: Base-Base interactions energy: -289.749 where: short stacking energy: -109.002 Base-Backbone interact. energy: -0.221 local terms energy: -115.940113 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -410.647907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.647907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.302395 (E_RNA) where: Base-Base interactions energy: -297.084 where: short stacking energy: -108.984 Base-Backbone interact. energy: -0.726 local terms energy: -120.492219 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 7.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -588.454197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.454197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.698484 (E_RNA) where: Base-Base interactions energy: -428.867 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.005 local terms energy: -159.827260 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -51.104 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: 65 Temperature: 0.950000 Total energy: -563.684870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.684870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.148341 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.442 local terms energy: -149.341744 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -549.144827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.144827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.527369 (E_RNA) where: Base-Base interactions energy: -406.036 where: short stacking energy: -144.105 Base-Backbone interact. energy: 2.470 local terms energy: -145.961157 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -41.133 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: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -560.637427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.637427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.921627 (E_RNA) where: Base-Base interactions energy: -405.986 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.446 local terms energy: -154.489990 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -525.786845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.786845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.849475 (E_RNA) where: Base-Base interactions energy: -388.494 where: short stacking energy: -144.663 Base-Backbone interact. energy: -0.186 local terms energy: -139.169767 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 2.063 (S_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: 65 Temperature: 1.150000 Total energy: -523.292447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.292447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.742128 (E_RNA) where: Base-Base interactions energy: -390.106 where: short stacking energy: -142.334 Base-Backbone interact. energy: 2.067 local terms energy: -135.702556 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -38.703 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: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -457.646307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.646307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.414860 (E_RNA) where: Base-Base interactions energy: -337.367 where: short stacking energy: -125.056 Base-Backbone interact. energy: -0.151 local terms energy: -126.398388 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -416.887512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.887512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.742077 (E_RNA) where: Base-Base interactions energy: -320.224 where: short stacking energy: -107.586 Base-Backbone interact. energy: 1.300 local terms energy: -101.817824 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -356.619755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.619755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.539716 (E_RNA) where: Base-Base interactions energy: -249.815 where: short stacking energy: -82.043 Base-Backbone interact. energy: -0.439 local terms energy: -115.285518 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 8.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -406.018202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.018202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.693163 (E_RNA) where: Base-Base interactions energy: -301.628 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.080 local terms energy: -110.985506 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -24.697 Dist. restrs. and SS energy: 6.675 (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: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -591.786537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.786537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.798390 (E_RNA) where: Base-Base interactions energy: -418.734 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.001 local terms energy: -173.375141 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -558.810526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.810526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.271709 (E_RNA) where: Base-Base interactions energy: -408.203 where: short stacking energy: -150.968 Base-Backbone interact. energy: -0.504 local terms energy: -151.206919 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -553.895645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.895645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.374577 (E_RNA) where: Base-Base interactions energy: -397.217 where: short stacking energy: -149.238 Base-Backbone interact. energy: -0.412 local terms energy: -156.745549 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -543.717044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.717044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.307307 (E_RNA) where: Base-Base interactions energy: -406.201 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.283 local terms energy: -137.823017 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -38.769 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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -536.184480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.184480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.592307 (E_RNA) where: Base-Base interactions energy: -401.045 where: short stacking energy: -149.531 Base-Backbone interact. energy: 0.594 local terms energy: -136.141841 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -40.999 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: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -522.123151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.123151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.708201 (E_RNA) where: Base-Base interactions energy: -386.686 where: short stacking energy: -144.355 Base-Backbone interact. energy: -0.999 local terms energy: -135.023033 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -39.124 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: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -470.338974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.338974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.974141 (E_RNA) where: Base-Base interactions energy: -358.453 where: short stacking energy: -117.616 Base-Backbone interact. energy: 0.653 local terms energy: -115.174348 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -434.176149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.176149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.259016 (E_RNA) where: Base-Base interactions energy: -329.011 where: short stacking energy: -114.695 Base-Backbone interact. energy: 1.100 local terms energy: -111.347594 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -422.814358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.814358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.625767 (E_RNA) where: Base-Base interactions energy: -303.556 where: short stacking energy: -107.215 Base-Backbone interact. energy: -0.574 local terms energy: -124.496647 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -319.422827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.422827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.066632 (E_RNA) where: Base-Base interactions energy: -229.348 where: short stacking energy: -71.733 Base-Backbone interact. energy: -0.009 local terms energy: -100.091481 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -594.116589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.116589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.293390 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.006 local terms energy: -165.149756 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -48.819 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: 67 Temperature: 0.950000 Total energy: -558.930470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.930470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.168997 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -154.917 Base-Backbone interact. energy: -0.376 local terms energy: -151.847318 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -544.979941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.979941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.447574 (E_RNA) where: Base-Base interactions energy: -409.298 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.486 local terms energy: -135.663335 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -44.429 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: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -540.801389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.801389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.583761 (E_RNA) where: Base-Base interactions energy: -396.314 where: short stacking energy: -147.693 Base-Backbone interact. energy: -0.309 local terms energy: -144.960856 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -507.924804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.924804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.258272 (E_RNA) where: Base-Base interactions energy: -372.034 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.054 local terms energy: -137.170603 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -521.441309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.441309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.861514 (E_RNA) where: Base-Base interactions energy: -384.802 where: short stacking energy: -138.613 Base-Backbone interact. energy: 0.118 local terms energy: -137.177644 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -471.299425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.299425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.784622 (E_RNA) where: Base-Base interactions energy: -341.700 where: short stacking energy: -121.559 Base-Backbone interact. energy: -0.459 local terms energy: -133.626166 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -29.699 Dist. restrs. and SS energy: 4.485 (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: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -410.088968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.088968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.806946 (E_RNA) where: Base-Base interactions energy: -315.904 where: short stacking energy: -107.377 Base-Backbone interact. energy: -0.944 local terms energy: -96.958881 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -25.227 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -399.600849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.600849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.764104 (E_RNA) where: Base-Base interactions energy: -310.766 where: short stacking energy: -105.532 Base-Backbone interact. energy: 3.445 local terms energy: -98.443510 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -23.119 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: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -333.694854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.694854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.340874 (E_RNA) where: Base-Base interactions energy: -250.141 where: short stacking energy: -91.636 Base-Backbone interact. energy: 3.175 local terms energy: -96.375122 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 9.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -591.154579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.154579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.372740 (E_RNA) where: Base-Base interactions energy: -425.503 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.000 local terms energy: -165.869827 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -50.789 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: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -562.993723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.993723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.081714 (E_RNA) where: Base-Base interactions energy: -411.682 where: short stacking energy: -151.548 Base-Backbone interact. energy: -0.359 local terms energy: -151.041421 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -46.639 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: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -556.683892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.683892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.801958 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.386 local terms energy: -144.276321 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -46.171 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: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -540.634350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.634350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.046340 (E_RNA) where: Base-Base interactions energy: -388.510 where: short stacking energy: -146.937 Base-Backbone interact. energy: -0.608 local terms energy: -151.928825 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -40.804 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: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -536.347025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.347025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.050021 (E_RNA) where: Base-Base interactions energy: -389.016 where: short stacking energy: -149.036 Base-Backbone interact. energy: 0.817 local terms energy: -148.851273 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -40.215 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: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -501.306028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.306028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.062056 (E_RNA) where: Base-Base interactions energy: -380.361 where: short stacking energy: -140.537 Base-Backbone interact. energy: 1.480 local terms energy: -124.181522 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -460.393010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.393010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.352663 (E_RNA) where: Base-Base interactions energy: -336.153 where: short stacking energy: -117.542 Base-Backbone interact. energy: 0.020 local terms energy: -127.219257 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -34.328 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: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -424.450041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.450041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.529048 (E_RNA) where: Base-Base interactions energy: -324.196 where: short stacking energy: -107.104 Base-Backbone interact. energy: 4.754 local terms energy: -109.086700 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -423.700095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.700095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.714658 (E_RNA) where: Base-Base interactions energy: -314.082 where: short stacking energy: -108.236 Base-Backbone interact. energy: 0.871 local terms energy: -118.504465 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 8.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -353.607440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.607440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.340230 (E_RNA) where: Base-Base interactions energy: -245.657 where: short stacking energy: -88.569 Base-Backbone interact. energy: 0.426 local terms energy: -121.108469 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 12.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -588.072325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.072325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.312038 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.000 local terms energy: -163.434958 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -48.412 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: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -559.539356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.539356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.849018 (E_RNA) where: Base-Base interactions energy: -406.384 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.399 local terms energy: -153.065568 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -46.247 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: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -556.507624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.507624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.915646 (E_RNA) where: Base-Base interactions energy: -411.306 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.150 local terms energy: -145.459113 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -46.306 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: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -543.893627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.893627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.389686 (E_RNA) where: Base-Base interactions energy: -394.448 where: short stacking energy: -145.456 Base-Backbone interact. energy: 0.585 local terms energy: -150.526530 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -40.604 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: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -538.192277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.192277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.509789 (E_RNA) where: Base-Base interactions energy: -399.265 where: short stacking energy: -150.501 Base-Backbone interact. energy: 0.439 local terms energy: -140.684201 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -501.008530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.008530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.472431 (E_RNA) where: Base-Base interactions energy: -370.996 where: short stacking energy: -136.830 Base-Backbone interact. energy: 0.016 local terms energy: -130.493183 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -473.667698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.667698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.622105 (E_RNA) where: Base-Base interactions energy: -350.630 where: short stacking energy: -124.092 Base-Backbone interact. energy: 0.907 local terms energy: -127.899003 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -431.206110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.206110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.741686 (E_RNA) where: Base-Base interactions energy: -314.614 where: short stacking energy: -109.468 Base-Backbone interact. energy: 2.797 local terms energy: -124.924753 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -444.494285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.494285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.689950 (E_RNA) where: Base-Base interactions energy: -327.031 where: short stacking energy: -117.927 Base-Backbone interact. energy: -0.684 local terms energy: -122.975018 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 6.196 (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: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -286.170581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.170581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.451813 (E_RNA) where: Base-Base interactions energy: -215.146 where: short stacking energy: -61.020 Base-Backbone interact. energy: 3.164 local terms energy: -89.470027 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 15.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -601.436070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.436070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640068 (E_RNA) where: Base-Base interactions energy: -434.001 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.001 local terms energy: -167.638899 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -50.402 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: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -567.167820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.167820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.291605 (E_RNA) where: Base-Base interactions energy: -422.127 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.374 local terms energy: -144.790599 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -45.191 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: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -552.480816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.480816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.785722 (E_RNA) where: Base-Base interactions energy: -398.493 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.329 local terms energy: -153.989847 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.305 (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: 70 Temperature: 1.050000 Total energy: -547.824144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.824144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.942651 (E_RNA) where: Base-Base interactions energy: -413.101 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.356 local terms energy: -135.006001 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -538.542830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.542830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.365785 (E_RNA) where: Base-Base interactions energy: -386.895 where: short stacking energy: -146.279 Base-Backbone interact. energy: -0.357 local terms energy: -152.113710 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -505.071360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.071360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.214008 (E_RNA) where: Base-Base interactions energy: -362.812 where: short stacking energy: -136.281 Base-Backbone interact. energy: -0.581 local terms energy: -142.820678 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -40.811 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -468.641804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.641804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.846277 (E_RNA) where: Base-Base interactions energy: -339.521 where: short stacking energy: -119.556 Base-Backbone interact. energy: -0.367 local terms energy: -133.958392 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 5.204 (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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -416.997528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.997528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.970370 (E_RNA) where: Base-Base interactions energy: -305.253 where: short stacking energy: -113.479 Base-Backbone interact. energy: 1.260 local terms energy: -117.977186 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -409.209878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.209878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.015123 (E_RNA) where: Base-Base interactions energy: -298.820 where: short stacking energy: -97.351 Base-Backbone interact. energy: -0.844 local terms energy: -117.351239 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 7.805 (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: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -310.305814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.305814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.807616 (E_RNA) where: Base-Base interactions energy: -226.526 where: short stacking energy: -63.436 Base-Backbone interact. energy: -0.600 local terms energy: -93.681278 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -14.943 Dist. restrs. and SS energy: 10.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -591.368473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.368473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.681269 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.000 local terms energy: -161.835744 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -50.766 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: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -561.778529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.778529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.289118 (E_RNA) where: Base-Base interactions energy: -410.404 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.621 local terms energy: -151.263798 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -544.131968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.131968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.411714 (E_RNA) where: Base-Base interactions energy: -400.755 where: short stacking energy: -147.704 Base-Backbone interact. energy: 2.995 local terms energy: -146.652124 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -40.252 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: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -554.609466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.609466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.802438 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.551 local terms energy: -144.622647 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -44.995 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: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -537.177322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.177322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.321700 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -150.507 Base-Backbone interact. energy: -0.746 local terms energy: -138.721066 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -463.740702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.740702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.924678 (E_RNA) where: Base-Base interactions energy: -332.455 where: short stacking energy: -115.883 Base-Backbone interact. energy: 0.857 local terms energy: -134.327416 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -491.836671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.836671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.884073 (E_RNA) where: Base-Base interactions energy: -372.168 where: short stacking energy: -135.769 Base-Backbone interact. energy: -0.244 local terms energy: -121.472273 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -409.596236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.596236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.839442 (E_RNA) where: Base-Base interactions energy: -298.062 where: short stacking energy: -105.436 Base-Backbone interact. energy: -0.394 local terms energy: -117.383679 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -402.860878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.860878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.520896 (E_RNA) where: Base-Base interactions energy: -295.678 where: short stacking energy: -104.179 Base-Backbone interact. energy: 1.492 local terms energy: -116.334561 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -289.532086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.532086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.519290 (E_RNA) where: Base-Base interactions energy: -211.203 where: short stacking energy: -78.955 Base-Backbone interact. energy: -1.165 local terms energy: -89.150798 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -13.694 Dist. restrs. and SS energy: 11.987 (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: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -584.431809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.431809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.632286 (E_RNA) where: Base-Base interactions energy: -425.570 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.003 local terms energy: -159.059247 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -49.082 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: 72 Temperature: 0.950000 Total energy: -566.826573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.826573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.191140 (E_RNA) where: Base-Base interactions energy: -414.060 where: short stacking energy: -153.888 Base-Backbone interact. energy: -0.634 local terms energy: -152.497080 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -46.311 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: 72 Temperature: 1.000000 Total energy: -561.717033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.717033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.890796 (E_RNA) where: Base-Base interactions energy: -412.998 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.224 local terms energy: -148.668795 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -47.018 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: 72 Temperature: 1.050000 Total energy: -545.671092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.671092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.281435 (E_RNA) where: Base-Base interactions energy: -398.502 where: short stacking energy: -144.633 Base-Backbone interact. energy: 1.076 local terms energy: -148.941777 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -531.856903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.856903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.665717 (E_RNA) where: Base-Base interactions energy: -392.142 where: short stacking energy: -147.429 Base-Backbone interact. energy: 3.241 local terms energy: -143.765250 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -44.035 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: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -466.641535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.641535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.573025 (E_RNA) where: Base-Base interactions energy: -338.291 where: short stacking energy: -113.813 Base-Backbone interact. energy: 1.233 local terms energy: -131.515208 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -493.622969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.622969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.781148 (E_RNA) where: Base-Base interactions energy: -376.324 where: short stacking energy: -144.274 Base-Backbone interact. energy: 1.290 local terms energy: -119.747030 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -407.941683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.941683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.077138 (E_RNA) where: Base-Base interactions energy: -301.305 where: short stacking energy: -112.907 Base-Backbone interact. energy: -0.305 local terms energy: -111.467781 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -394.400356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.400356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.169991 (E_RNA) where: Base-Base interactions energy: -309.835 where: short stacking energy: -107.418 Base-Backbone interact. energy: 1.500 local terms energy: -88.835828 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: 0.404 tors. eta vs tors. theta energy: -24.261 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: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -301.056026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.056026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.006220 (E_RNA) where: Base-Base interactions energy: -213.821 where: short stacking energy: -63.446 Base-Backbone interact. energy: 1.601 local terms energy: -100.786025 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 11.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -600.695275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.695275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.814461 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.000 local terms energy: -165.050403 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.193 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: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -559.635894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.635894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.828993 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.555 local terms energy: -144.934078 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -47.243 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: 73 Temperature: 1.000000 Total energy: -557.892500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.892500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.119538 (E_RNA) where: Base-Base interactions energy: -409.117 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.399 local terms energy: -148.603190 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -42.918 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: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -545.754055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.754055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.215954 (E_RNA) where: Base-Base interactions energy: -400.832 where: short stacking energy: -152.624 Base-Backbone interact. energy: 2.484 local terms energy: -147.868186 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -44.173 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: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -530.503244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.503244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.332132 (E_RNA) where: Base-Base interactions energy: -382.404 where: short stacking energy: -142.437 Base-Backbone interact. energy: -0.510 local terms energy: -148.417983 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -491.913451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.913451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.839952 (E_RNA) where: Base-Base interactions energy: -364.753 where: short stacking energy: -137.072 Base-Backbone interact. energy: -0.239 local terms energy: -127.847655 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -36.132 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: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -506.261068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.261068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.940531 (E_RNA) where: Base-Base interactions energy: -377.091 where: short stacking energy: -146.822 Base-Backbone interact. energy: 1.678 local terms energy: -133.528068 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -422.829438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.829438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.996386 (E_RNA) where: Base-Base interactions energy: -309.961 where: short stacking energy: -116.367 Base-Backbone interact. energy: 0.189 local terms energy: -122.223657 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 9.167 (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: 73 Temperature: 1.300000 Total energy: -424.536536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.536536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.065358 (E_RNA) where: Base-Base interactions energy: -316.186 where: short stacking energy: -112.829 Base-Backbone interact. energy: 0.660 local terms energy: -112.539365 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -235.271258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.271258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.076062 (E_RNA) where: Base-Base interactions energy: -154.755 where: short stacking energy: -52.387 Base-Backbone interact. energy: 0.336 local terms energy: -94.656645 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -17.050 Dist. restrs. and SS energy: 13.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -567.308934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.308934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.559823 (E_RNA) where: Base-Base interactions energy: -411.901 where: short stacking energy: -153.361 Base-Backbone interact. energy: -0.442 local terms energy: -155.217223 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -47.684 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: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -586.984512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.984512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.116616 (E_RNA) where: Base-Base interactions energy: -428.860 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.001 local terms energy: -158.255034 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -48.630 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: 74 Temperature: 1.000000 Total energy: -544.864439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.864439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.198331 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -151.446 Base-Backbone interact. energy: 1.102 local terms energy: -151.672010 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -42.579 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: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -546.629660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.629660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.991939 (E_RNA) where: Base-Base interactions energy: -400.652 where: short stacking energy: -154.331 Base-Backbone interact. energy: -0.402 local terms energy: -145.938186 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -44.845 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: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -544.676207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.676207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.537760 (E_RNA) where: Base-Base interactions energy: -398.050 where: short stacking energy: -146.280 Base-Backbone interact. energy: 0.103 local terms energy: -147.590797 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -499.751795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.751795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.315336 (E_RNA) where: Base-Base interactions energy: -367.830 where: short stacking energy: -136.385 Base-Backbone interact. energy: -0.001 local terms energy: -132.686244 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -508.568145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.568145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.781730 (E_RNA) where: Base-Base interactions energy: -376.100 where: short stacking energy: -137.606 Base-Backbone interact. energy: -0.142 local terms energy: -133.539328 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -41.104 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: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -421.434215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.434215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.278150 (E_RNA) where: Base-Base interactions energy: -301.143 where: short stacking energy: -113.809 Base-Backbone interact. energy: 1.138 local terms energy: -127.273101 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -435.795451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.795451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.430336 (E_RNA) where: Base-Base interactions energy: -334.502 where: short stacking energy: -111.667 Base-Backbone interact. energy: -0.250 local terms energy: -103.678223 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -222.438661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.438661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.178791 (E_RNA) where: Base-Base interactions energy: -152.319 where: short stacking energy: -42.698 Base-Backbone interact. energy: -0.588 local terms energy: -89.263917 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 18.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -573.671343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.671343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.838145 (E_RNA) where: Base-Base interactions energy: -406.705 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.379 local terms energy: -166.754098 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -44.229 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: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -589.882941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.882941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.212524 (E_RNA) where: Base-Base interactions energy: -428.257 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.001 local terms energy: -161.954589 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -51.813 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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -543.395432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.395432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.158383 (E_RNA) where: Base-Base interactions energy: -395.022 where: short stacking energy: -145.313 Base-Backbone interact. energy: -0.016 local terms energy: -150.119692 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 1.763 (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: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -564.831400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.831400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.989309 (E_RNA) where: Base-Base interactions energy: -413.382 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.323 local terms energy: -151.284347 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -43.624 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: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -533.355045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.355045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.992966 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -147.266 Base-Backbone interact. energy: 0.558 local terms energy: -130.674051 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -41.072 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: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -512.413379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.413379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.848671 (E_RNA) where: Base-Base interactions energy: -366.859 where: short stacking energy: -136.655 Base-Backbone interact. energy: -0.304 local terms energy: -145.685769 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -491.053028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.053028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.548009 (E_RNA) where: Base-Base interactions energy: -362.467 where: short stacking energy: -131.261 Base-Backbone interact. energy: 0.705 local terms energy: -130.786799 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -429.366711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.366711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.717377 (E_RNA) where: Base-Base interactions energy: -308.575 where: short stacking energy: -113.903 Base-Backbone interact. energy: 1.111 local terms energy: -125.253156 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -28.345 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -405.053972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.053972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.959416 (E_RNA) where: Base-Base interactions energy: -303.957 where: short stacking energy: -103.375 Base-Backbone interact. energy: 0.615 local terms energy: -105.617607 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -256.505661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.505661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.628851 (E_RNA) where: Base-Base interactions energy: -181.566 where: short stacking energy: -62.850 Base-Backbone interact. energy: -0.214 local terms energy: -91.134229 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -13.738 Dist. restrs. and SS energy: 15.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -577.846045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.846045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.970385 (E_RNA) where: Base-Base interactions energy: -420.316 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.346 local terms energy: -157.308976 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -46.084 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: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -586.793543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.793543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.971164 (E_RNA) where: Base-Base interactions energy: -425.739 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.002 local terms energy: -161.234951 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -558.865402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.865402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.176381 (E_RNA) where: Base-Base interactions energy: -408.500 where: short stacking energy: -154.023 Base-Backbone interact. energy: -0.275 local terms energy: -150.402116 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -535.469663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.469663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.915581 (E_RNA) where: Base-Base interactions energy: -395.752 where: short stacking energy: -151.961 Base-Backbone interact. energy: -0.027 local terms energy: -140.136686 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -42.256 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: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -532.091757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.091757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.479414 (E_RNA) where: Base-Base interactions energy: -388.271 where: short stacking energy: -144.846 Base-Backbone interact. energy: 1.761 local terms energy: -145.969663 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -43.012 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: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -517.144387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.144387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.924823 (E_RNA) where: Base-Base interactions energy: -386.651 where: short stacking energy: -140.508 Base-Backbone interact. energy: 3.938 local terms energy: -135.211069 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -40.251 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: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -514.372018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.372018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.853747 (E_RNA) where: Base-Base interactions energy: -375.106 where: short stacking energy: -131.190 Base-Backbone interact. energy: 0.219 local terms energy: -141.467681 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -426.974245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.974245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.984880 (E_RNA) where: Base-Base interactions energy: -322.778 where: short stacking energy: -119.295 Base-Backbone interact. energy: 0.139 local terms energy: -109.346796 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -374.677719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.677719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.065840 (E_RNA) where: Base-Base interactions energy: -285.451 where: short stacking energy: -103.734 Base-Backbone interact. energy: 4.678 local terms energy: -103.292434 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -328.630736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.630736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.043515 (E_RNA) where: Base-Base interactions energy: -261.403 where: short stacking energy: -84.168 Base-Backbone interact. energy: 7.733 local terms energy: -84.940446 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 9.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -575.059460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.059460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.605232 (E_RNA) where: Base-Base interactions energy: -420.458 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.388 local terms energy: -155.478808 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -577.472028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.472028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.942780 (E_RNA) where: Base-Base interactions energy: -422.515 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.047 local terms energy: -155.380265 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -546.658770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.658770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.769024 (E_RNA) where: Base-Base interactions energy: -401.869 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.155 local terms energy: -144.745060 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -44.620 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: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -547.752851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.752851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.853434 (E_RNA) where: Base-Base interactions energy: -404.793 where: short stacking energy: -152.037 Base-Backbone interact. energy: -0.276 local terms energy: -142.785231 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -41.619 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: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -534.118478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.118478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.440842 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -151.968 Base-Backbone interact. energy: 0.741 local terms energy: -130.865778 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -506.709439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.709439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.935286 (E_RNA) where: Base-Base interactions energy: -373.733 where: short stacking energy: -143.174 Base-Backbone interact. energy: -0.013 local terms energy: -134.188985 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -516.462584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.462584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.072114 (E_RNA) where: Base-Base interactions energy: -382.322 where: short stacking energy: -145.495 Base-Backbone interact. energy: 2.679 local terms energy: -137.429084 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -425.357242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.357242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.393481 (E_RNA) where: Base-Base interactions energy: -317.883 where: short stacking energy: -108.745 Base-Backbone interact. energy: -0.663 local terms energy: -108.847572 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 2.036 (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: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -394.352262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.352262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.313311 (E_RNA) where: Base-Base interactions energy: -286.814 where: short stacking energy: -98.034 Base-Backbone interact. energy: -0.141 local terms energy: -113.357488 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -334.279532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.279532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.538312 (E_RNA) where: Base-Base interactions energy: -237.083 where: short stacking energy: -79.205 Base-Backbone interact. energy: 2.554 local terms energy: -108.009408 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 8.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -594.658186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.658186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.989791 (E_RNA) where: Base-Base interactions energy: -431.705 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.002 local terms energy: -165.363631 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -564.503303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.503303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.717372 (E_RNA) where: Base-Base interactions energy: -415.436 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.317 local terms energy: -148.963841 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -538.479474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.479474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.715685 (E_RNA) where: Base-Base interactions energy: -398.725 where: short stacking energy: -148.759 Base-Backbone interact. energy: 1.268 local terms energy: -141.259659 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -41.181 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: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -554.743617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.743617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.918630 (E_RNA) where: Base-Base interactions energy: -408.384 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.018 local terms energy: -146.516620 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -48.625 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: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -527.499015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.499015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.884090 (E_RNA) where: Base-Base interactions energy: -396.054 where: short stacking energy: -146.861 Base-Backbone interact. energy: -0.058 local terms energy: -131.772714 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -45.689 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: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -515.468621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.468621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.081963 (E_RNA) where: Base-Base interactions energy: -372.077 where: short stacking energy: -136.384 Base-Backbone interact. energy: -0.180 local terms energy: -145.824747 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -502.744335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.744335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.063201 (E_RNA) where: Base-Base interactions energy: -370.210 where: short stacking energy: -132.946 Base-Backbone interact. energy: 0.844 local terms energy: -133.697873 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -38.838 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: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -433.706341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.706341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.515163 (E_RNA) where: Base-Base interactions energy: -301.728 where: short stacking energy: -105.595 Base-Backbone interact. energy: 0.756 local terms energy: -136.543572 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -335.404037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.404037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.222099 (E_RNA) where: Base-Base interactions energy: -247.394 where: short stacking energy: -85.586 Base-Backbone interact. energy: 1.684 local terms energy: -100.512538 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -19.189 Dist. restrs. and SS energy: 10.818 (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: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -380.942077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.942077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.621413 (E_RNA) where: Base-Base interactions energy: -289.264 where: short stacking energy: -102.242 Base-Backbone interact. energy: 4.270 local terms energy: -101.627338 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -587.235998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.235998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.287758 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.001 local terms energy: -163.387850 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -576.838421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.838421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.103552 (E_RNA) where: Base-Base interactions energy: -421.161 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.362 local terms energy: -155.851125 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -537.126224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.126224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.636211 (E_RNA) where: Base-Base interactions energy: -385.329 where: short stacking energy: -144.557 Base-Backbone interact. energy: -0.950 local terms energy: -151.357442 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -548.718100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.718100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.096369 (E_RNA) where: Base-Base interactions energy: -409.619 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.180 local terms energy: -139.297669 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -46.975 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: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -543.979922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.979922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.461405 (E_RNA) where: Base-Base interactions energy: -397.425 where: short stacking energy: -150.161 Base-Backbone interact. energy: 0.743 local terms energy: -147.779601 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -514.892737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.892737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.223587 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -137.399 Base-Backbone interact. energy: -0.437 local terms energy: -135.698081 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -42.842 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: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -504.654450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.654450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.232191 (E_RNA) where: Base-Base interactions energy: -365.596 where: short stacking energy: -133.656 Base-Backbone interact. energy: -0.765 local terms energy: -141.499766 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -438.302480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.302480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.344305 (E_RNA) where: Base-Base interactions energy: -326.114 where: short stacking energy: -125.332 Base-Backbone interact. energy: -0.440 local terms energy: -113.790295 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -28.164 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: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -325.389579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.389579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.799290 (E_RNA) where: Base-Base interactions energy: -248.897 where: short stacking energy: -68.980 Base-Backbone interact. energy: -0.600 local terms energy: -86.302481 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 10.410 (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: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -377.524990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.524990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.438318 (E_RNA) where: Base-Base interactions energy: -291.630 where: short stacking energy: -107.151 Base-Backbone interact. energy: 2.086 local terms energy: -97.894448 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 9.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -586.748922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.748922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.986267 (E_RNA) where: Base-Base interactions energy: -430.931 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.008 local terms energy: -156.412797 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -573.550481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.550481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.755101 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.412 local terms energy: -150.704439 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -46.703 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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -552.548612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.548612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.662008 (E_RNA) where: Base-Base interactions energy: -410.971 where: short stacking energy: -149.637 Base-Backbone interact. energy: -0.152 local terms energy: -141.538720 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.027 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: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -536.589211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.589211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.518931 (E_RNA) where: Base-Base interactions energy: -386.834 where: short stacking energy: -143.884 Base-Backbone interact. energy: 0.273 local terms energy: -150.957833 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -531.884921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.884921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.651704 (E_RNA) where: Base-Base interactions energy: -392.174 where: short stacking energy: -149.601 Base-Backbone interact. energy: -0.777 local terms energy: -139.700620 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -40.050 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: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -542.353158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.353158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.589927 (E_RNA) where: Base-Base interactions energy: -394.686 where: short stacking energy: -144.660 Base-Backbone interact. energy: -0.060 local terms energy: -147.844219 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -41.987 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: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -501.187271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.187271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.659009 (E_RNA) where: Base-Base interactions energy: -363.405 where: short stacking energy: -127.083 Base-Backbone interact. energy: 0.780 local terms energy: -139.578984 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -429.244308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.244308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.838947 (E_RNA) where: Base-Base interactions energy: -310.015 where: short stacking energy: -111.961 Base-Backbone interact. energy: -0.766 local terms energy: -121.057888 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -398.638139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.638139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.191365 (E_RNA) where: Base-Base interactions energy: -298.690 where: short stacking energy: -104.082 Base-Backbone interact. energy: -0.692 local terms energy: -106.809048 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -285.488699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.488699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.804701 (E_RNA) where: Base-Base interactions energy: -203.331 where: short stacking energy: -80.391 Base-Backbone interact. energy: 0.338 local terms energy: -103.225804 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 19.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -598.010954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.010954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.675858 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.004 local terms energy: -166.199154 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -556.355511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.355511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.542256 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.026 local terms energy: -147.201454 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -46.453 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: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -556.746224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.746224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.003580 (E_RNA) where: Base-Base interactions energy: -405.178 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.330 local terms energy: -151.496084 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -45.645 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: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -537.867492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.867492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.085604 (E_RNA) where: Base-Base interactions energy: -397.182 where: short stacking energy: -146.394 Base-Backbone interact. energy: 2.423 local terms energy: -144.326791 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -42.689 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: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -526.949545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.949545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.195058 (E_RNA) where: Base-Base interactions energy: -383.549 where: short stacking energy: -141.865 Base-Backbone interact. energy: 3.538 local terms energy: -148.184130 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -533.436687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.436687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.987548 (E_RNA) where: Base-Base interactions energy: -391.986 where: short stacking energy: -146.992 Base-Backbone interact. energy: -0.038 local terms energy: -141.963911 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -43.165 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -501.494141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.494141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.159252 (E_RNA) where: Base-Base interactions energy: -370.025 where: short stacking energy: -132.443 Base-Backbone interact. energy: -0.191 local terms energy: -131.942971 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -423.635277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.635277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.127962 (E_RNA) where: Base-Base interactions energy: -322.308 where: short stacking energy: -112.726 Base-Backbone interact. energy: -1.272 local terms energy: -108.547839 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 8.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -420.372647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.372647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.154703 (E_RNA) where: Base-Base interactions energy: -316.039 where: short stacking energy: -111.644 Base-Backbone interact. energy: 1.037 local terms energy: -112.152716 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -284.553606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.553606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.035924 (E_RNA) where: Base-Base interactions energy: -201.374 where: short stacking energy: -54.415 Base-Backbone interact. energy: -0.231 local terms energy: -101.908143 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 18.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -591.578940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.578940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.095391 (E_RNA) where: Base-Base interactions energy: -427.035 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.002 local terms energy: -165.057776 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -50.210 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: 82 Temperature: 0.950000 Total energy: -564.229423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.229423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.652023 (E_RNA) where: Base-Base interactions energy: -412.008 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.011 local terms energy: -152.632182 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -542.531429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.531429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.264213 (E_RNA) where: Base-Base interactions energy: -395.110 where: short stacking energy: -148.326 Base-Backbone interact. energy: -0.427 local terms energy: -147.727409 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -555.093768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.093768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.584695 (E_RNA) where: Base-Base interactions energy: -402.528 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.367 local terms energy: -152.689159 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -46.980 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -517.988939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.988939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.022635 (E_RNA) where: Base-Base interactions energy: -378.016 where: short stacking energy: -136.182 Base-Backbone interact. energy: 0.057 local terms energy: -141.064155 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -536.982822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.982822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.272323 (E_RNA) where: Base-Base interactions energy: -386.552 where: short stacking energy: -145.047 Base-Backbone interact. energy: -0.196 local terms energy: -150.523793 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -43.924 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: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -500.203790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.203790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.767542 (E_RNA) where: Base-Base interactions energy: -370.622 where: short stacking energy: -134.426 Base-Backbone interact. energy: -0.422 local terms energy: -131.723563 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -443.650714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.650714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.295528 (E_RNA) where: Base-Base interactions energy: -327.321 where: short stacking energy: -114.788 Base-Backbone interact. energy: 0.590 local terms energy: -120.563879 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -429.582684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.582684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.034047 (E_RNA) where: Base-Base interactions energy: -321.254 where: short stacking energy: -111.971 Base-Backbone interact. energy: 1.185 local terms energy: -110.964784 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -28.521 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: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -293.852603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.852603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.237111 (E_RNA) where: Base-Base interactions energy: -213.806 where: short stacking energy: -64.485 Base-Backbone interact. energy: -0.075 local terms energy: -96.355919 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 16.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -584.159481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.159481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.481885 (E_RNA) where: Base-Base interactions energy: -428.822 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.002 local terms energy: -156.696195 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -564.932361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.932361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.216626 (E_RNA) where: Base-Base interactions energy: -408.764 where: short stacking energy: -156.133 Base-Backbone interact. energy: -0.282 local terms energy: -156.170704 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -49.849 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: 83 Temperature: 1.000000 Total energy: -549.751574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.751574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.606076 (E_RNA) where: Base-Base interactions energy: -396.524 where: short stacking energy: -147.890 Base-Backbone interact. energy: 0.415 local terms energy: -154.496858 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -516.972468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.972468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.891657 (E_RNA) where: Base-Base interactions energy: -380.888 where: short stacking energy: -143.255 Base-Backbone interact. energy: -0.291 local terms energy: -137.712102 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -542.903216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.903216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.126506 (E_RNA) where: Base-Base interactions energy: -402.391 where: short stacking energy: -144.321 Base-Backbone interact. energy: 1.450 local terms energy: -142.185996 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -45.230 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: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -505.021466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.021466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.797713 (E_RNA) where: Base-Base interactions energy: -375.684 where: short stacking energy: -137.774 Base-Backbone interact. energy: -0.406 local terms energy: -131.750077 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -518.019349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.019349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.576176 (E_RNA) where: Base-Base interactions energy: -378.804 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.039 local terms energy: -140.733459 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -43.486 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: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -438.624790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.624790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.737296 (E_RNA) where: Base-Base interactions energy: -336.916 where: short stacking energy: -109.281 Base-Backbone interact. energy: -0.139 local terms energy: -102.682553 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -29.958 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: 83 Temperature: 1.300000 Total energy: -429.647702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.647702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.977582 (E_RNA) where: Base-Base interactions energy: -306.527 where: short stacking energy: -116.343 Base-Backbone interact. energy: 0.952 local terms energy: -128.402659 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 4.330 (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: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -308.920396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.920396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.045579 (E_RNA) where: Base-Base interactions energy: -235.564 where: short stacking energy: -74.692 Base-Backbone interact. energy: -0.424 local terms energy: -92.057852 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 19.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -579.035851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.035851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.368424 (E_RNA) where: Base-Base interactions energy: -419.238 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.000 local terms energy: -160.444077 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -582.176857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.176857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.243230 (E_RNA) where: Base-Base interactions energy: -417.898 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.000 local terms energy: -164.344867 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.658 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: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -548.191633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.191633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.657418 (E_RNA) where: Base-Base interactions energy: -392.864 where: short stacking energy: -138.200 Base-Backbone interact. energy: 2.117 local terms energy: -157.910222 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -512.093932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.093932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.417198 (E_RNA) where: Base-Base interactions energy: -371.807 where: short stacking energy: -142.328 Base-Backbone interact. energy: -0.045 local terms energy: -141.564906 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -515.266894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.266894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.678177 (E_RNA) where: Base-Base interactions energy: -378.796 where: short stacking energy: -136.584 Base-Backbone interact. energy: -0.933 local terms energy: -136.150975 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -529.487074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.487074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.130842 (E_RNA) where: Base-Base interactions energy: -396.475 where: short stacking energy: -148.803 Base-Backbone interact. energy: -0.462 local terms energy: -133.193018 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -526.738450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.738450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.439886 (E_RNA) where: Base-Base interactions energy: -380.182 where: short stacking energy: -144.209 Base-Backbone interact. energy: 0.584 local terms energy: -147.841986 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -44.199 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: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -432.610833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.610833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.438838 (E_RNA) where: Base-Base interactions energy: -325.968 where: short stacking energy: -115.898 Base-Backbone interact. energy: 5.205 local terms energy: -115.675662 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -421.432281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.432281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.033663 (E_RNA) where: Base-Base interactions energy: -316.132 where: short stacking energy: -109.444 Base-Backbone interact. energy: 0.702 local terms energy: -109.603616 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -306.591841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.591841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.906806 (E_RNA) where: Base-Base interactions energy: -209.420 where: short stacking energy: -78.362 Base-Backbone interact. energy: 0.130 local terms energy: -118.616460 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 21.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -584.967420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.967420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.191342 (E_RNA) where: Base-Base interactions energy: -427.822 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.002 local terms energy: -157.786601 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -585.949942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.949942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.484064 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.004 local terms energy: -167.436818 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -540.846417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.846417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.792022 (E_RNA) where: Base-Base interactions energy: -390.984 where: short stacking energy: -147.121 Base-Backbone interact. energy: 4.067 local terms energy: -154.875088 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -522.600279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.600279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.019760 (E_RNA) where: Base-Base interactions energy: -378.094 where: short stacking energy: -136.852 Base-Backbone interact. energy: -0.394 local terms energy: -145.531945 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -517.811504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.811504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.918443 (E_RNA) where: Base-Base interactions energy: -373.101 where: short stacking energy: -137.443 Base-Backbone interact. energy: 0.198 local terms energy: -146.015203 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -530.623844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.623844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.907044 (E_RNA) where: Base-Base interactions energy: -392.822 where: short stacking energy: -146.110 Base-Backbone interact. energy: -0.232 local terms energy: -137.853958 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -44.786 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: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -527.284674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.284674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.426770 (E_RNA) where: Base-Base interactions energy: -380.628 where: short stacking energy: -137.758 Base-Backbone interact. energy: 0.242 local terms energy: -148.326623 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -424.681637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.681637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.062119 (E_RNA) where: Base-Base interactions energy: -320.877 where: short stacking energy: -116.454 Base-Backbone interact. energy: 4.026 local terms energy: -111.211782 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -416.910353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.910353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.131399 (E_RNA) where: Base-Base interactions energy: -307.663 where: short stacking energy: -105.558 Base-Backbone interact. energy: 1.516 local terms energy: -112.984307 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -326.333504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.333504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.753383 (E_RNA) where: Base-Base interactions energy: -235.643 where: short stacking energy: -80.616 Base-Backbone interact. energy: -0.981 local terms energy: -103.037985 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -14.474 Dist. restrs. and SS energy: 12.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -603.615175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.615175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.765764 (E_RNA) where: Base-Base interactions energy: -432.666 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.002 local terms energy: -171.097363 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -51.761 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -579.187386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.187386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.430106 (E_RNA) where: Base-Base interactions energy: -415.415 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.001 local terms energy: -165.661339 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -523.391577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.391577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.456373 (E_RNA) where: Base-Base interactions energy: -380.524 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.423 local terms energy: -144.510098 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -532.948472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.948472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.561075 (E_RNA) where: Base-Base interactions energy: -396.017 where: short stacking energy: -148.279 Base-Backbone interact. energy: -0.763 local terms energy: -136.781008 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -538.665666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.665666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.469848 (E_RNA) where: Base-Base interactions energy: -389.462 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.309 local terms energy: -149.698190 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -518.959696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.959696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.357946 (E_RNA) where: Base-Base interactions energy: -380.724 where: short stacking energy: -138.458 Base-Backbone interact. energy: 3.228 local terms energy: -141.862015 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -40.638 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: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -530.332891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.332891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.006333 (E_RNA) where: Base-Base interactions energy: -395.409 where: short stacking energy: -153.006 Base-Backbone interact. energy: -0.624 local terms energy: -134.973626 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -41.951 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: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -427.324950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.324950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.973902 (E_RNA) where: Base-Base interactions energy: -316.614 where: short stacking energy: -114.024 Base-Backbone interact. energy: 1.191 local terms energy: -115.550826 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 3.649 (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: 86 Temperature: 1.300000 Total energy: -434.187364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.187364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.463074 (E_RNA) where: Base-Base interactions energy: -330.961 where: short stacking energy: -113.521 Base-Backbone interact. energy: 4.070 local terms energy: -108.571371 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -324.766262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.766262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.499144 (E_RNA) where: Base-Base interactions energy: -244.090 where: short stacking energy: -81.329 Base-Backbone interact. energy: 2.205 local terms energy: -101.069612 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 17.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -590.836596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.836596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.265682 (E_RNA) where: Base-Base interactions energy: -428.869 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.002 local terms energy: -162.394848 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -51.935 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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -580.747563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.747563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958445 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.002 local terms energy: -155.729994 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -545.736296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.736296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.943158 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -150.043 Base-Backbone interact. energy: -0.253 local terms energy: -144.787590 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -38.249 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: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -537.585509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.585509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.967910 (E_RNA) where: Base-Base interactions energy: -394.196 where: short stacking energy: -143.444 Base-Backbone interact. energy: -0.226 local terms energy: -143.546003 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -545.269681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.269681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.584214 (E_RNA) where: Base-Base interactions energy: -388.357 where: short stacking energy: -144.795 Base-Backbone interact. energy: 1.506 local terms energy: -158.733784 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -49.672 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: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -534.453241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.453241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.860333 (E_RNA) where: Base-Base interactions energy: -392.467 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.987 local terms energy: -141.406667 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -514.001382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.001382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.692997 (E_RNA) where: Base-Base interactions energy: -386.432 where: short stacking energy: -138.303 Base-Backbone interact. energy: 0.006 local terms energy: -128.266333 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -40.643 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: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -443.040552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.040552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.682302 (E_RNA) where: Base-Base interactions energy: -333.821 where: short stacking energy: -119.521 Base-Backbone interact. energy: 4.458 local terms energy: -117.319223 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -408.852342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.852342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.268267 (E_RNA) where: Base-Base interactions energy: -308.039 where: short stacking energy: -109.571 Base-Backbone interact. energy: 1.290 local terms energy: -111.519365 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 9.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -386.060303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.060303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.436544 (E_RNA) where: Base-Base interactions energy: -286.619 where: short stacking energy: -114.175 Base-Backbone interact. energy: 1.998 local terms energy: -108.815952 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 7.376 (S_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: 88 Temperature: 0.900000 Total energy: -584.453083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.453083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.522248 (E_RNA) where: Base-Base interactions energy: -424.954 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.001 local terms energy: -159.566765 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -48.450 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: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -576.452809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.452809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.500382 (E_RNA) where: Base-Base interactions energy: -419.945 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.003 local terms energy: -156.552360 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.299 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: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -550.247725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.247725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.700366 (E_RNA) where: Base-Base interactions energy: -402.201 where: short stacking energy: -152.471 Base-Backbone interact. energy: 4.909 local terms energy: -153.407697 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -42.760 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: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -529.726519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.726519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.533978 (E_RNA) where: Base-Base interactions energy: -392.724 where: short stacking energy: -144.088 Base-Backbone interact. energy: -1.204 local terms energy: -140.606324 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -543.142602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.142602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.607588 (E_RNA) where: Base-Base interactions energy: -393.551 where: short stacking energy: -143.878 Base-Backbone interact. energy: -0.296 local terms energy: -149.760316 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -44.034 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: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -549.607472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.607472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.056431 (E_RNA) where: Base-Base interactions energy: -400.369 where: short stacking energy: -155.698 Base-Backbone interact. energy: -0.002 local terms energy: -149.685055 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -497.661257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.661257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.620541 (E_RNA) where: Base-Base interactions energy: -371.299 where: short stacking energy: -139.358 Base-Backbone interact. energy: 2.297 local terms energy: -129.618254 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -437.613424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.613424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.935526 (E_RNA) where: Base-Base interactions energy: -335.332 where: short stacking energy: -118.315 Base-Backbone interact. energy: 5.237 local terms energy: -110.840149 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -30.811 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: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -407.904913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.904913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.345872 (E_RNA) where: Base-Base interactions energy: -303.865 where: short stacking energy: -107.674 Base-Backbone interact. energy: -0.767 local terms energy: -110.713626 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 7.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -391.421885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.421885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.103034 (E_RNA) where: Base-Base interactions energy: -315.745 where: short stacking energy: -100.845 Base-Backbone interact. energy: 0.296 local terms energy: -81.654797 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 5.681 (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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -591.943449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.943449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.087806 (E_RNA) where: Base-Base interactions energy: -428.086 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.000 local terms energy: -164.001184 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -51.035 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: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -584.231895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.231895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.506071 (E_RNA) where: Base-Base interactions energy: -425.380 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.173 local terms energy: -160.831543 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -556.270173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.270173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.685518 (E_RNA) where: Base-Base interactions energy: -405.837 where: short stacking energy: -152.327 Base-Backbone interact. energy: 0.954 local terms energy: -151.801921 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -42.448 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: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -547.964495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.964495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.992136 (E_RNA) where: Base-Base interactions energy: -400.095 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.551 local terms energy: -148.345668 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -528.213007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.213007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.905498 (E_RNA) where: Base-Base interactions energy: -392.949 where: short stacking energy: -139.568 Base-Backbone interact. energy: -0.771 local terms energy: -135.185935 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -38.081 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: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -566.703373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.703373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.807954 (E_RNA) where: Base-Base interactions energy: -417.900 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.008 local terms energy: -148.899433 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.584 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: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -494.547170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.547170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.976919 (E_RNA) where: Base-Base interactions energy: -374.407 where: short stacking energy: -131.205 Base-Backbone interact. energy: -0.205 local terms energy: -123.364545 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -435.850578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.850578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.228298 (E_RNA) where: Base-Base interactions energy: -315.788 where: short stacking energy: -110.375 Base-Backbone interact. energy: -0.733 local terms energy: -122.707081 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -402.338520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.338520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.545680 (E_RNA) where: Base-Base interactions energy: -302.310 where: short stacking energy: -104.559 Base-Backbone interact. energy: -0.158 local terms energy: -107.449681 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 7.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -414.498306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.498306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.377466 (E_RNA) where: Base-Base interactions energy: -312.307 where: short stacking energy: -106.178 Base-Backbone interact. energy: 2.195 local terms energy: -109.266131 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -29.897 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -599.126833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.126833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.586607 (E_RNA) where: Base-Base interactions energy: -429.409 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.000 local terms energy: -170.668377 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -572.949002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.949002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.208900 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.007 local terms energy: -153.782151 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.878 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -561.043294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.043294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.426650 (E_RNA) where: Base-Base interactions energy: -412.773 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.441 local terms energy: -148.212780 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -44.526 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: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -526.033811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.033811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.657209 (E_RNA) where: Base-Base interactions energy: -389.593 where: short stacking energy: -140.635 Base-Backbone interact. energy: 0.281 local terms energy: -137.345041 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -38.803 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: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -559.766814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.766814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.316227 (E_RNA) where: Base-Base interactions energy: -416.610 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.007 local terms energy: -143.699959 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -521.504757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.504757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.842185 (E_RNA) where: Base-Base interactions energy: -388.024 where: short stacking energy: -137.516 Base-Backbone interact. energy: 1.756 local terms energy: -135.573480 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -39.698 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: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -503.509512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.509512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.312536 (E_RNA) where: Base-Base interactions energy: -369.267 where: short stacking energy: -133.506 Base-Backbone interact. energy: -0.136 local terms energy: -134.908845 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -39.951 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: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -423.023742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.023742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.632707 (E_RNA) where: Base-Base interactions energy: -324.782 where: short stacking energy: -111.735 Base-Backbone interact. energy: 1.016 local terms energy: -102.866377 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -422.705083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.705083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.120594 (E_RNA) where: Base-Base interactions energy: -297.845 where: short stacking energy: -98.693 Base-Backbone interact. energy: -0.805 local terms energy: -125.470092 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -396.368701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.368701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.537569 (E_RNA) where: Base-Base interactions energy: -302.445 where: short stacking energy: -106.796 Base-Backbone interact. energy: 2.480 local terms energy: -103.572262 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 7.169 (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: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -589.368548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.368548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631010 (E_RNA) where: Base-Base interactions energy: -433.857 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.008 local terms energy: -155.765358 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -50.781 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: 91 Temperature: 0.950000 Total energy: -569.687254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.687254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.161134 (E_RNA) where: Base-Base interactions energy: -410.124 where: short stacking energy: -156.340 Base-Backbone interact. energy: 0.350 local terms energy: -162.551830 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -557.506745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.506745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.822702 (E_RNA) where: Base-Base interactions energy: -404.828 where: short stacking energy: -147.754 Base-Backbone interact. energy: -0.377 local terms energy: -152.617638 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -43.779 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: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -557.073596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.073596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.398878 (E_RNA) where: Base-Base interactions energy: -408.856 where: short stacking energy: -152.422 Base-Backbone interact. energy: -0.004 local terms energy: -150.052148 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -530.131432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.131432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.227128 (E_RNA) where: Base-Base interactions energy: -396.428 where: short stacking energy: -146.516 Base-Backbone interact. energy: 0.522 local terms energy: -134.321641 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -43.551 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: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -508.250142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.250142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.817291 (E_RNA) where: Base-Base interactions energy: -377.892 where: short stacking energy: -128.504 Base-Backbone interact. energy: -0.161 local terms energy: -130.764323 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -38.699 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: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -504.958845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.958845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.627723 (E_RNA) where: Base-Base interactions energy: -378.293 where: short stacking energy: -136.320 Base-Backbone interact. energy: -0.651 local terms energy: -129.684223 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 3.669 (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: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -433.500537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.500537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.612282 (E_RNA) where: Base-Base interactions energy: -319.044 where: short stacking energy: -114.993 Base-Backbone interact. energy: -0.244 local terms energy: -118.324649 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -423.131569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.131569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.858147 (E_RNA) where: Base-Base interactions energy: -304.437 where: short stacking energy: -108.700 Base-Backbone interact. energy: -0.122 local terms energy: -122.299531 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -24.594 Dist. restrs. and SS energy: 3.727 (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: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -405.034268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.034268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.834175 (E_RNA) where: Base-Base interactions energy: -290.750 where: short stacking energy: -110.517 Base-Backbone interact. energy: 3.450 local terms energy: -121.533945 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. 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: -582.717724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.717724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.108134 (E_RNA) where: Base-Base interactions energy: -417.937 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.091 local terms energy: -167.184639 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -590.859682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.859682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.207278 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -163.267 Base-Backbone interact. energy: -0.042 local terms energy: -166.826173 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -52.685 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: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -577.447363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.447363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690398 (E_RNA) where: Base-Base interactions energy: -418.996 where: short stacking energy: -164.150 Base-Backbone interact. energy: 0.346 local terms energy: -159.640384 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -552.961503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.961503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.113997 (E_RNA) where: Base-Base interactions energy: -403.690 where: short stacking energy: -155.139 Base-Backbone interact. energy: -0.089 local terms energy: -149.334407 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -44.406 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -510.431250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.431250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.136312 (E_RNA) where: Base-Base interactions energy: -378.288 where: short stacking energy: -137.728 Base-Backbone interact. energy: -1.364 local terms energy: -132.484579 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -37.733 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: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -515.148901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.148901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.894749 (E_RNA) where: Base-Base interactions energy: -386.417 where: short stacking energy: -142.312 Base-Backbone interact. energy: -0.520 local terms energy: -128.957923 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -497.226676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.226676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.406013 (E_RNA) where: Base-Base interactions energy: -370.139 where: short stacking energy: -141.197 Base-Backbone interact. energy: -0.034 local terms energy: -130.955880 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -431.690066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.690066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.854336 (E_RNA) where: Base-Base interactions energy: -311.696 where: short stacking energy: -121.938 Base-Backbone interact. energy: 0.141 local terms energy: -125.298494 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -412.519365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.519365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.196200 (E_RNA) where: Base-Base interactions energy: -312.384 where: short stacking energy: -111.106 Base-Backbone interact. energy: -0.398 local terms energy: -105.414537 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -407.899859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.899859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.986381 (E_RNA) where: Base-Base interactions energy: -301.162 where: short stacking energy: -107.054 Base-Backbone interact. energy: -0.282 local terms energy: -111.542050 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -583.552211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.552211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.778771 (E_RNA) where: Base-Base interactions energy: -425.976 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.079 local terms energy: -158.965997 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -585.866335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.866335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.128440 (E_RNA) where: Base-Base interactions energy: -426.372 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.156 local terms energy: -159.600484 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.242 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: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -572.784657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.784657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.956702 (E_RNA) where: Base-Base interactions energy: -414.185 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.300 local terms energy: -159.239473 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -554.126328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.126328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.308092 (E_RNA) where: Base-Base interactions energy: -397.359 where: short stacking energy: -146.286 Base-Backbone interact. energy: -0.379 local terms energy: -156.571012 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -46.994 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: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -525.313581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.313581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.680747 (E_RNA) where: Base-Base interactions energy: -385.167 where: short stacking energy: -142.989 Base-Backbone interact. energy: -0.507 local terms energy: -140.007245 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -39.163 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: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -518.590786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.590786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.972927 (E_RNA) where: Base-Base interactions energy: -386.344 where: short stacking energy: -140.674 Base-Backbone interact. energy: 1.190 local terms energy: -134.076623 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -515.333974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.333974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.488018 (E_RNA) where: Base-Base interactions energy: -376.857 where: short stacking energy: -133.742 Base-Backbone interact. energy: 2.939 local terms energy: -141.569553 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -40.006 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: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -411.266108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.266108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.051459 (E_RNA) where: Base-Base interactions energy: -320.036 where: short stacking energy: -113.567 Base-Backbone interact. energy: 1.395 local terms energy: -98.410766 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -414.072982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.072982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.937076 (E_RNA) where: Base-Base interactions energy: -301.121 where: short stacking energy: -111.114 Base-Backbone interact. energy: -1.396 local terms energy: -116.419971 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -382.512705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.512705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.888816 (E_RNA) where: Base-Base interactions energy: -288.367 where: short stacking energy: -101.692 Base-Backbone interact. energy: 1.282 local terms energy: -102.803779 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 7.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -589.933229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.933229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.082327 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.004 local terms energy: -159.075223 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -50.291 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -585.234402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.234402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.367333 (E_RNA) where: Base-Base interactions energy: -423.199 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.014 local terms energy: -163.738217 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -572.599789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.599789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.843359 (E_RNA) where: Base-Base interactions energy: -422.995 where: short stacking energy: -165.832 Base-Backbone interact. energy: 0.052 local terms energy: -149.900003 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.482 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: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -561.662913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.662913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.831063 (E_RNA) where: Base-Base interactions energy: -412.620 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.262 local terms energy: -149.351579 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -519.628987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.628987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.144950 (E_RNA) where: Base-Base interactions energy: -371.182 where: short stacking energy: -135.066 Base-Backbone interact. energy: -0.942 local terms energy: -148.020957 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -39.476 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: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -531.898681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.898681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.703993 (E_RNA) where: Base-Base interactions energy: -376.124 where: short stacking energy: -139.854 Base-Backbone interact. energy: -0.849 local terms energy: -156.730577 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -513.055849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.055849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.709947 (E_RNA) where: Base-Base interactions energy: -387.052 where: short stacking energy: -140.070 Base-Backbone interact. energy: 1.827 local terms energy: -128.484653 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -41.179 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: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -425.744678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.744678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.554165 (E_RNA) where: Base-Base interactions energy: -303.019 where: short stacking energy: -105.279 Base-Backbone interact. energy: -0.260 local terms energy: -125.275172 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -393.371812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.371812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.401027 (E_RNA) where: Base-Base interactions energy: -303.090 where: short stacking energy: -104.621 Base-Backbone interact. energy: 4.006 local terms energy: -99.865982 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -384.840072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.840072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.742447 (E_RNA) where: Base-Base interactions energy: -296.471 where: short stacking energy: -98.144 Base-Backbone interact. energy: 1.095 local terms energy: -92.366843 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -583.698198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.698198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.005273 (E_RNA) where: Base-Base interactions energy: -424.132 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.123 local terms energy: -160.229217 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -576.778557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.778557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.955040 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -160.340 Base-Backbone interact. energy: -0.215 local terms energy: -157.174017 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -577.628184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.628184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.015250 (E_RNA) where: Base-Base interactions energy: -426.665 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.241 local terms energy: -151.265386 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -550.526119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.526119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.893784 (E_RNA) where: Base-Base interactions energy: -405.892 where: short stacking energy: -142.108 Base-Backbone interact. energy: -0.560 local terms energy: -144.441596 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -39.165 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: 95 Temperature: 1.100000 Total energy: -550.449035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.449035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.813276 (E_RNA) where: Base-Base interactions energy: -395.517 where: short stacking energy: -147.349 Base-Backbone interact. energy: -0.282 local terms energy: -155.014892 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -519.896368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.896368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.790817 (E_RNA) where: Base-Base interactions energy: -382.501 where: short stacking energy: -141.282 Base-Backbone interact. energy: -1.028 local terms energy: -137.262419 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -38.492 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: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -509.099698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.099698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.447945 (E_RNA) where: Base-Base interactions energy: -378.672 where: short stacking energy: -134.459 Base-Backbone interact. energy: 1.044 local terms energy: -131.989890 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -415.925041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.925041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.696870 (E_RNA) where: Base-Base interactions energy: -313.238 where: short stacking energy: -111.658 Base-Backbone interact. energy: 0.087 local terms energy: -106.545844 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -414.316705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.316705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.793331 (E_RNA) where: Base-Base interactions energy: -298.540 where: short stacking energy: -98.193 Base-Backbone interact. energy: -0.488 local terms energy: -119.764799 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 4.477 (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: 95 Temperature: 1.350000 Total energy: -329.283197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.283197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.890311 (E_RNA) where: Base-Base interactions energy: -241.512 where: short stacking energy: -83.076 Base-Backbone interact. energy: 3.390 local terms energy: -103.768321 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 12.607 (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: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -594.604148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.022370 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.157 local terms energy: -166.665756 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -577.006241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.006241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.131735 (E_RNA) where: Base-Base interactions energy: -424.580 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.004 local terms energy: -153.282684 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -572.924818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.924818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.095328 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -159.065 Base-Backbone interact. energy: -0.012 local terms energy: -145.882640 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -46.608 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: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -531.230304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.230304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.591514 (E_RNA) where: Base-Base interactions energy: -391.123 where: short stacking energy: -145.226 Base-Backbone interact. energy: 0.697 local terms energy: -141.165403 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -38.127 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: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -547.904751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.904751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.375165 (E_RNA) where: Base-Base interactions energy: -398.677 where: short stacking energy: -152.767 Base-Backbone interact. energy: -0.280 local terms energy: -149.834894 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -528.173884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.173884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.553304 (E_RNA) where: Base-Base interactions energy: -391.249 where: short stacking energy: -146.938 Base-Backbone interact. energy: 1.555 local terms energy: -138.859304 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -41.248 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: 96 Temperature: 1.200000 Total energy: -516.536610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.536610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.661306 (E_RNA) where: Base-Base interactions energy: -380.621 where: short stacking energy: -143.874 Base-Backbone interact. energy: -0.174 local terms energy: -138.926241 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -408.530445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.530445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.354529 (E_RNA) where: Base-Base interactions energy: -304.176 where: short stacking energy: -113.502 Base-Backbone interact. energy: 0.523 local terms energy: -110.701260 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -24.261 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -429.049345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.049345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.772438 (E_RNA) where: Base-Base interactions energy: -326.512 where: short stacking energy: -116.520 Base-Backbone interact. energy: 3.464 local terms energy: -110.724336 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -336.986735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.986735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.564567 (E_RNA) where: Base-Base interactions energy: -238.259 where: short stacking energy: -76.766 Base-Backbone interact. energy: -0.164 local terms energy: -108.141608 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 9.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -588.904606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.904606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.382145 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.016 local terms energy: -162.691955 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -581.595664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.595664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.636156 (E_RNA) where: Base-Base interactions energy: -422.211 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.621 local terms energy: -159.084901 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -580.255900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.255900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.317331 (E_RNA) where: Base-Base interactions energy: -422.871 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.001 local terms energy: -157.444718 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -49.957 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: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -528.989803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.989803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.367072 (E_RNA) where: Base-Base interactions energy: -384.104 where: short stacking energy: -137.196 Base-Backbone interact. energy: 0.931 local terms energy: -146.194886 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -35.927 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: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -552.984927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.984927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.518692 (E_RNA) where: Base-Base interactions energy: -400.836 where: short stacking energy: -155.243 Base-Backbone interact. energy: 0.008 local terms energy: -152.986965 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -534.251382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.251382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.571535 (E_RNA) where: Base-Base interactions energy: -397.417 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.089 local terms energy: -137.065827 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -43.680 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: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -495.737085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.737085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.012479 (E_RNA) where: Base-Base interactions energy: -365.300 where: short stacking energy: -134.506 Base-Backbone interact. energy: -0.781 local terms energy: -135.208517 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -426.615732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.615732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.569452 (E_RNA) where: Base-Base interactions energy: -308.773 where: short stacking energy: -116.159 Base-Backbone interact. energy: -0.928 local terms energy: -121.867951 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -29.155 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: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -411.499138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.499138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.539689 (E_RNA) where: Base-Base interactions energy: -297.310 where: short stacking energy: -98.682 Base-Backbone interact. energy: 0.240 local terms energy: -118.469947 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -368.967479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.967479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.548025 (E_RNA) where: Base-Base interactions energy: -263.921 where: short stacking energy: -101.628 Base-Backbone interact. energy: -0.026 local terms energy: -116.600957 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 11.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -588.592025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.592025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.087320 (E_RNA) where: Base-Base interactions energy: -430.988 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.043 local terms energy: -158.276941 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -583.677026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.677026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.920933 (E_RNA) where: Base-Base interactions energy: -418.545 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.001 local terms energy: -165.375890 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -49.843 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: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -585.748110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.748110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.061737 (E_RNA) where: Base-Base interactions energy: -426.025 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.001 local terms energy: -160.035163 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -50.054 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: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -539.192492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.192492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.906242 (E_RNA) where: Base-Base interactions energy: -399.733 where: short stacking energy: -145.678 Base-Backbone interact. energy: 3.080 local terms energy: -143.253122 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -549.579748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.579748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.990914 (E_RNA) where: Base-Base interactions energy: -400.085 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.651 local terms energy: -149.255099 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -43.752 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: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -530.780926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.780926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.264221 (E_RNA) where: Base-Base interactions energy: -388.357 where: short stacking energy: -149.023 Base-Backbone interact. energy: 2.167 local terms energy: -145.074255 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -498.489587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.489587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.282635 (E_RNA) where: Base-Base interactions energy: -376.771 where: short stacking energy: -140.465 Base-Backbone interact. energy: 1.307 local terms energy: -123.819369 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -35.569 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: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -426.475924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.475924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.773417 (E_RNA) where: Base-Base interactions energy: -311.286 where: short stacking energy: -105.060 Base-Backbone interact. energy: 1.051 local terms energy: -122.538075 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 6.297 (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: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -394.136966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.136966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.184672 (E_RNA) where: Base-Base interactions energy: -286.722 where: short stacking energy: -108.989 Base-Backbone interact. energy: 0.886 local terms energy: -116.348003 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -408.326476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.326476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.906515 (E_RNA) where: Base-Base interactions energy: -282.868 where: short stacking energy: -107.959 Base-Backbone interact. energy: -0.011 local terms energy: -130.027999 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -588.230948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.230948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.691929 (E_RNA) where: Base-Base interactions energy: -424.915 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.219 local terms energy: -163.558317 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -597.135197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.135197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.329851 (E_RNA) where: Base-Base interactions energy: -434.499 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.003 local terms energy: -163.683787 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -578.841759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.841759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.058087 (E_RNA) where: Base-Base interactions energy: -426.770 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.008 local terms energy: -152.280328 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -544.649323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.649323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.046995 (E_RNA) where: Base-Base interactions energy: -398.328 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.752 local terms energy: -145.967176 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -37.435 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: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -542.242417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.242417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.514325 (E_RNA) where: Base-Base interactions energy: -403.537 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.451 local terms energy: -139.451658 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -510.331330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.331330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.185891 (E_RNA) where: Base-Base interactions energy: -378.661 where: short stacking energy: -142.746 Base-Backbone interact. energy: -0.193 local terms energy: -132.332450 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -38.517 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: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -507.641163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.641163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.405410 (E_RNA) where: Base-Base interactions energy: -371.791 where: short stacking energy: -137.767 Base-Backbone interact. energy: -0.069 local terms energy: -138.545640 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -414.299911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.299911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.529089 (E_RNA) where: Base-Base interactions energy: -296.805 where: short stacking energy: -110.875 Base-Backbone interact. energy: -0.537 local terms energy: -125.187382 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 8.229 (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: 99 Temperature: 1.300000 Total energy: -427.265373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.265373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.063065 (E_RNA) where: Base-Base interactions energy: -314.143 where: short stacking energy: -110.479 Base-Backbone interact. energy: 3.504 local terms energy: -120.423892 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -29.360 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: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -415.624922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.624922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.656986 (E_RNA) where: Base-Base interactions energy: -306.721 where: short stacking energy: -113.791 Base-Backbone interact. energy: -1.062 local terms energy: -115.873474 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 8.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -592.617189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.617189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.013384 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.001 local terms energy: -164.604152 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -50.627 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: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -584.561697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.561697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.728011 (E_RNA) where: Base-Base interactions energy: -430.399 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.000 local terms energy: -154.329158 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -49.916 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: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -585.447192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.447192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.827080 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.000 local terms energy: -159.762574 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -542.570335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.570335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.688501 (E_RNA) where: Base-Base interactions energy: -402.650 where: short stacking energy: -144.133 Base-Backbone interact. energy: 1.959 local terms energy: -141.996997 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -526.394007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.394007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.848413 (E_RNA) where: Base-Base interactions energy: -390.011 where: short stacking energy: -144.740 Base-Backbone interact. energy: 1.344 local terms energy: -138.181623 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -42.241 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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -537.349416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.349416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.765382 (E_RNA) where: Base-Base interactions energy: -389.593 where: short stacking energy: -146.229 Base-Backbone interact. energy: -0.489 local terms energy: -147.744220 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -517.642250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.642250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.528915 (E_RNA) where: Base-Base interactions energy: -381.377 where: short stacking energy: -140.383 Base-Backbone interact. energy: -0.274 local terms energy: -136.878256 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -37.761 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: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -428.842180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.842180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.205576 (E_RNA) where: Base-Base interactions energy: -310.529 where: short stacking energy: -103.849 Base-Backbone interact. energy: -0.755 local terms energy: -120.921806 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 3.363 (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: 100 Temperature: 1.300000 Total energy: -466.596742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.596742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.139451 (E_RNA) where: Base-Base interactions energy: -349.625 where: short stacking energy: -120.160 Base-Backbone interact. energy: 0.782 local terms energy: -119.296690 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -399.452913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.452913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.482106 (E_RNA) where: Base-Base interactions energy: -304.882 where: short stacking energy: -104.579 Base-Backbone interact. energy: -0.446 local terms energy: -99.153490 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 5.029 (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: 101 Temperature: 0.900000 Total energy: -589.716952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.716952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.155058 (E_RNA) where: Base-Base interactions energy: -425.799 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.002 local terms energy: -164.353387 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -586.539119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.539119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.705506 (E_RNA) where: Base-Base interactions energy: -415.897 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.241 local terms energy: -170.567666 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -51.102 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: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -582.990079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.990079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.192597 (E_RNA) where: Base-Base interactions energy: -425.979 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.001 local terms energy: -157.495864 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -530.847097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.847097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.250453 (E_RNA) where: Base-Base interactions energy: -386.863 where: short stacking energy: -141.886 Base-Backbone interact. energy: 0.477 local terms energy: -144.863848 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -542.103815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.103815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.515616 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -145.572 Base-Backbone interact. energy: -0.844 local terms energy: -142.805724 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -534.134769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.134769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.657175 (E_RNA) where: Base-Base interactions energy: -394.006 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.440 local terms energy: -140.925073 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -505.498670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.498670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.552878 (E_RNA) where: Base-Base interactions energy: -376.648 where: short stacking energy: -141.947 Base-Backbone interact. energy: -0.389 local terms energy: -130.515443 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 2.054 (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: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -460.908922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.908922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.856923 (E_RNA) where: Base-Base interactions energy: -348.217 where: short stacking energy: -131.881 Base-Backbone interact. energy: 3.814 local terms energy: -121.368239 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -402.727734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.727734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.874275 (E_RNA) where: Base-Base interactions energy: -313.627 where: short stacking energy: -103.768 Base-Backbone interact. energy: 2.160 local terms energy: -97.407750 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -404.846419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.846419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.403879 (E_RNA) where: Base-Base interactions energy: -292.194 where: short stacking energy: -109.322 Base-Backbone interact. energy: -0.549 local terms energy: -115.660860 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -589.104599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.104599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.552039 (E_RNA) where: Base-Base interactions energy: -424.227 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.002 local terms energy: -165.322830 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -51.057 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: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -577.853894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.853894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.116477 (E_RNA) where: Base-Base interactions energy: -417.228 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.057 local terms energy: -160.831733 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.493 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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -578.849211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.849211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.041158 (E_RNA) where: Base-Base interactions energy: -417.563 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.003 local terms energy: -161.475083 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -47.366 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: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -535.084019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.084019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.529467 (E_RNA) where: Base-Base interactions energy: -393.102 where: short stacking energy: -140.325 Base-Backbone interact. energy: -0.068 local terms energy: -142.359280 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -41.560 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: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -542.143622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.143622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.726018 (E_RNA) where: Base-Base interactions energy: -405.949 where: short stacking energy: -148.888 Base-Backbone interact. energy: 2.847 local terms energy: -139.624096 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -542.403503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.403503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.591368 (E_RNA) where: Base-Base interactions energy: -397.447 where: short stacking energy: -148.431 Base-Backbone interact. energy: 1.779 local terms energy: -147.655512 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -483.672674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.672674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.761082 (E_RNA) where: Base-Base interactions energy: -351.034 where: short stacking energy: -136.365 Base-Backbone interact. energy: 0.996 local terms energy: -137.723575 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -494.067836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.067836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.096576 (E_RNA) where: Base-Base interactions energy: -370.490 where: short stacking energy: -142.801 Base-Backbone interact. energy: 1.263 local terms energy: -126.869161 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -396.895344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.895344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.924492 (E_RNA) where: Base-Base interactions energy: -300.149 where: short stacking energy: -98.758 Base-Backbone interact. energy: 0.477 local terms energy: -101.252324 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 4.029 (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: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -416.223155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.223155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.612157 (E_RNA) where: Base-Base interactions energy: -315.496 where: short stacking energy: -111.068 Base-Backbone interact. energy: 1.096 local terms energy: -105.212313 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 3.389 (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: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -589.857769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.857769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.925888 (E_RNA) where: Base-Base interactions energy: -429.765 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.001 local terms energy: -160.159645 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -584.968592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.968592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.115966 (E_RNA) where: Base-Base interactions energy: -418.244 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.003 local terms energy: -167.374759 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -570.352139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.352139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.500575 (E_RNA) where: Base-Base interactions energy: -416.492 where: short stacking energy: -156.330 Base-Backbone interact. energy: -0.001 local terms energy: -154.008006 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -48.042 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: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -529.545831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.545831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.138114 (E_RNA) where: Base-Base interactions energy: -396.846 where: short stacking energy: -146.431 Base-Backbone interact. energy: 2.126 local terms energy: -135.418679 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -536.703646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.703646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.568010 (E_RNA) where: Base-Base interactions energy: -399.685 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.285 local terms energy: -137.598396 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -541.917094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.917094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.686113 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.334 local terms energy: -152.107243 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -499.618540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.618540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.270097 (E_RNA) where: Base-Base interactions energy: -365.506 where: short stacking energy: -137.396 Base-Backbone interact. energy: -0.397 local terms energy: -136.367914 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 2.652 (S_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: 103 Temperature: 1.250000 Total energy: -497.234763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.234763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.915519 (E_RNA) where: Base-Base interactions energy: -373.972 where: short stacking energy: -129.050 Base-Backbone interact. energy: 3.596 local terms energy: -127.539398 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -33.518 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: 103 Temperature: 1.300000 Total energy: -408.850578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.850578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.697539 (E_RNA) where: Base-Base interactions energy: -312.532 where: short stacking energy: -106.242 Base-Backbone interact. energy: 1.168 local terms energy: -103.333201 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -410.247547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.247547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.953401 (E_RNA) where: Base-Base interactions energy: -295.808 where: short stacking energy: -111.488 Base-Backbone interact. energy: -0.226 local terms energy: -117.918983 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -592.601275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.601275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688552 (E_RNA) where: Base-Base interactions energy: -428.766 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.001 local terms energy: -163.921533 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -51.691 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: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -592.812672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.812672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.942658 (E_RNA) where: Base-Base interactions energy: -433.199 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.000 local terms energy: -159.976144 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -575.016171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.016171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.598379 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.002 local terms energy: -157.886505 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -49.967 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: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -532.814930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.814930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.419066 (E_RNA) where: Base-Base interactions energy: -398.993 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.183 local terms energy: -134.243474 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -543.676962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.676962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.817476 (E_RNA) where: Base-Base interactions energy: -402.945 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.401 local terms energy: -140.471529 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -46.424 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: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -515.435328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.435328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.086477 (E_RNA) where: Base-Base interactions energy: -388.492 where: short stacking energy: -148.045 Base-Backbone interact. energy: 0.886 local terms energy: -128.481127 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -38.719 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: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -497.356336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.356336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.538315 (E_RNA) where: Base-Base interactions energy: -364.569 where: short stacking energy: -135.624 Base-Backbone interact. energy: 2.687 local terms energy: -137.728442 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -490.424288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.424288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.121309 (E_RNA) where: Base-Base interactions energy: -369.675 where: short stacking energy: -132.723 Base-Backbone interact. energy: 4.825 local terms energy: -126.271655 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -37.962 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: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -404.397653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.397653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.920441 (E_RNA) where: Base-Base interactions energy: -299.155 where: short stacking energy: -107.079 Base-Backbone interact. energy: -0.784 local terms energy: -111.980681 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 7.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -393.636028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.636028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.275731 (E_RNA) where: Base-Base interactions energy: -301.632 where: short stacking energy: -112.906 Base-Backbone interact. energy: -0.791 local terms energy: -99.852441 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 8.640 (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: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -593.256289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.256289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.863119 (E_RNA) where: Base-Base interactions energy: -426.472 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.001 local terms energy: -167.389749 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -579.191653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.191653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.794846 (E_RNA) where: Base-Base interactions energy: -430.833 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.003 local terms energy: -148.958536 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -50.152 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: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -579.943300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.943300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.472094 (E_RNA) where: Base-Base interactions energy: -429.534 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.027 local terms energy: -150.911409 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -52.378 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: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -555.402178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.402178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.907308 (E_RNA) where: Base-Base interactions energy: -406.083 where: short stacking energy: -151.635 Base-Backbone interact. energy: -0.228 local terms energy: -149.596859 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -530.410098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.410098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.257086 (E_RNA) where: Base-Base interactions energy: -395.821 where: short stacking energy: -148.603 Base-Backbone interact. energy: 5.205 local terms energy: -140.640546 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -526.464996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.464996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.226569 (E_RNA) where: Base-Base interactions energy: -389.515 where: short stacking energy: -146.070 Base-Backbone interact. energy: 0.498 local terms energy: -138.209437 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -37.871 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: 105 Temperature: 1.200000 Total energy: -515.198090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.198090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.626994 (E_RNA) where: Base-Base interactions energy: -384.789 where: short stacking energy: -139.227 Base-Backbone interact. energy: 7.113 local terms energy: -137.950782 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -41.101 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: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -490.753230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.753230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.357288 (E_RNA) where: Base-Base interactions energy: -369.537 where: short stacking energy: -139.204 Base-Backbone interact. energy: -0.268 local terms energy: -122.552076 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -37.096 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: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -416.059953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.059953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.571915 (E_RNA) where: Base-Base interactions energy: -313.636 where: short stacking energy: -111.599 Base-Backbone interact. energy: 0.846 local terms energy: -109.781475 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -392.887073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.887073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.256910 (E_RNA) where: Base-Base interactions energy: -284.702 where: short stacking energy: -106.292 Base-Backbone interact. energy: -0.457 local terms energy: -117.097800 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 9.370 (S_DIST_RNA) chem. 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: -590.400101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.400101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.625828 (E_RNA) where: Base-Base interactions energy: -418.172 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.018 local terms energy: -172.435713 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -587.119741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.119741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.336381 (E_RNA) where: Base-Base interactions energy: -430.445 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.001 local terms energy: -156.890293 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -49.441 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: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -564.936702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.936702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.332711 (E_RNA) where: Base-Base interactions energy: -406.111 where: short stacking energy: -153.747 Base-Backbone interact. energy: -0.708 local terms energy: -158.513743 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -566.418499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.418499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.671035 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.001 local terms energy: -152.898135 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -48.189 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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -534.719735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.719735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.243650 (E_RNA) where: Base-Base interactions energy: -400.300 where: short stacking energy: -144.816 Base-Backbone interact. energy: -0.438 local terms energy: -134.505342 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -515.502556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.502556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.924827 (E_RNA) where: Base-Base interactions energy: -379.004 where: short stacking energy: -139.211 Base-Backbone interact. energy: 0.862 local terms energy: -137.782039 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -494.988386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.988386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.557241 (E_RNA) where: Base-Base interactions energy: -362.011 where: short stacking energy: -135.651 Base-Backbone interact. energy: -0.589 local terms energy: -134.957743 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -509.731630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.731630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.526793 (E_RNA) where: Base-Base interactions energy: -384.211 where: short stacking energy: -141.509 Base-Backbone interact. energy: 0.879 local terms energy: -127.194781 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -42.011 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: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -402.499486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.499486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.308807 (E_RNA) where: Base-Base interactions energy: -305.690 where: short stacking energy: -109.433 Base-Backbone interact. energy: -0.246 local terms energy: -99.372262 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -374.401828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.401828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.390799 (E_RNA) where: Base-Base interactions energy: -284.066 where: short stacking energy: -103.577 Base-Backbone interact. energy: 2.290 local terms energy: -98.615331 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -586.649066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.649066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.898507 (E_RNA) where: Base-Base interactions energy: -426.444 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.002 local terms energy: -160.452839 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -47.033 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: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -586.340367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.340367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.890401 (E_RNA) where: Base-Base interactions energy: -424.307 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.122 local terms energy: -162.461407 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -50.948 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: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -559.516234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.516234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.011394 (E_RNA) where: Base-Base interactions energy: -404.478 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.487 local terms energy: -155.045755 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -44.629 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: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -579.033690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.033690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.277422 (E_RNA) where: Base-Base interactions energy: -424.009 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.000 local terms energy: -155.268410 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -527.288858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.288858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.977544 (E_RNA) where: Base-Base interactions energy: -378.893 where: short stacking energy: -137.040 Base-Backbone interact. energy: -0.235 local terms energy: -148.850320 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -519.650570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.650570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.733577 (E_RNA) where: Base-Base interactions energy: -381.822 where: short stacking energy: -140.814 Base-Backbone interact. energy: -0.200 local terms energy: -138.942909 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -499.623910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.623910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.544527 (E_RNA) where: Base-Base interactions energy: -358.705 where: short stacking energy: -132.530 Base-Backbone interact. energy: -0.074 local terms energy: -144.892455 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -494.136993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.136993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.104673 (E_RNA) where: Base-Base interactions energy: -372.023 where: short stacking energy: -139.492 Base-Backbone interact. energy: 3.033 local terms energy: -128.115063 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -38.096 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: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -385.774250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.774250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.700755 (E_RNA) where: Base-Base interactions energy: -286.669 where: short stacking energy: -98.093 Base-Backbone interact. energy: -0.465 local terms energy: -110.566532 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 11.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -386.760303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.760303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.300105 (E_RNA) where: Base-Base interactions energy: -300.568 where: short stacking energy: -102.860 Base-Backbone interact. energy: 0.697 local terms energy: -91.429511 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -24.730 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: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -591.315497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.315497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.558011 (E_RNA) where: Base-Base interactions energy: -433.469 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.001 local terms energy: -158.087910 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -46.994 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: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -587.356043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.356043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.436652 (E_RNA) where: Base-Base interactions energy: -426.724 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.123 local terms energy: -160.589849 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.661 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: 108 Temperature: 1.000000 Total energy: -580.217632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.217632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.291331 (E_RNA) where: Base-Base interactions energy: -418.150 where: short stacking energy: -153.782 Base-Backbone interact. energy: -0.003 local terms energy: -162.138352 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -558.954126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.954126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.100959 (E_RNA) where: Base-Base interactions energy: -403.279 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.343 local terms energy: -155.478448 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -44.994 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: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -519.799675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.799675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.285070 (E_RNA) where: Base-Base interactions energy: -377.203 where: short stacking energy: -137.738 Base-Backbone interact. energy: -0.603 local terms energy: -142.478903 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -528.748277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.748277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.432397 (E_RNA) where: Base-Base interactions energy: -394.446 where: short stacking energy: -144.515 Base-Backbone interact. energy: 1.204 local terms energy: -136.190168 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -481.386268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.386268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.899158 (E_RNA) where: Base-Base interactions energy: -345.955 where: short stacking energy: -128.302 Base-Backbone interact. energy: 1.011 local terms energy: -141.512564 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -496.240172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.240172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.068483 (E_RNA) where: Base-Base interactions energy: -375.404 where: short stacking energy: -143.205 Base-Backbone interact. energy: -0.759 local terms energy: -121.905220 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -411.154636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.154636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.147156 (E_RNA) where: Base-Base interactions energy: -311.581 where: short stacking energy: -111.528 Base-Backbone interact. energy: -0.040 local terms energy: -105.526095 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 5.993 (S_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: -366.908289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.908289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.511209 (E_RNA) where: Base-Base interactions energy: -279.199 where: short stacking energy: -90.328 Base-Backbone interact. energy: 4.561 local terms energy: -100.873226 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -590.901290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.901290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.016208 (E_RNA) where: Base-Base interactions energy: -428.448 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.017 local terms energy: -162.551654 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -49.462 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: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -591.434934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.434934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.964795 (E_RNA) where: Base-Base interactions energy: -421.215 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.003 local terms energy: -170.746014 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -51.949 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: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -578.040076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.040076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.148613 (E_RNA) where: Base-Base interactions energy: -417.591 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.003 local terms energy: -160.555355 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -49.719 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: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -550.742970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.742970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.061803 (E_RNA) where: Base-Base interactions energy: -393.459 where: short stacking energy: -146.694 Base-Backbone interact. energy: -0.232 local terms energy: -157.535637 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -525.420380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.420380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.865252 (E_RNA) where: Base-Base interactions energy: -385.247 where: short stacking energy: -143.483 Base-Backbone interact. energy: -0.240 local terms energy: -140.378418 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -38.315 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: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -507.124434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.124434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.425170 (E_RNA) where: Base-Base interactions energy: -370.409 where: short stacking energy: -134.689 Base-Backbone interact. energy: -0.427 local terms energy: -137.588697 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -477.890231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.890231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.078431 (E_RNA) where: Base-Base interactions energy: -366.303 where: short stacking energy: -131.510 Base-Backbone interact. energy: 7.296 local terms energy: -121.071483 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -501.174884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.174884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.597969 (E_RNA) where: Base-Base interactions energy: -383.097 where: short stacking energy: -143.323 Base-Backbone interact. energy: 5.535 local terms energy: -124.036078 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -40.766 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: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -401.408371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.408371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.170611 (E_RNA) where: Base-Base interactions energy: -279.628 where: short stacking energy: -95.405 Base-Backbone interact. energy: 0.551 local terms energy: -132.093668 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 9.762 (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: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -349.603186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.603186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.790738 (E_RNA) where: Base-Base interactions energy: -257.823 where: short stacking energy: -88.279 Base-Backbone interact. energy: -1.160 local terms energy: -97.808233 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 7.188 (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: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -592.926725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.926725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.959410 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.002 local terms energy: -155.376548 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. 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: -588.764508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.764508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.853309 (E_RNA) where: Base-Base interactions energy: -424.847 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.015 local terms energy: -163.991409 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.584 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: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -560.875848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.875848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.157027 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.255 local terms energy: -148.713846 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -565.603238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.603238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.850775 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.044 local terms energy: -149.537895 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -49.446 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: 110 Temperature: 1.100000 Total energy: -519.374668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.374668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.321325 (E_RNA) where: Base-Base interactions energy: -375.561 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.293 local terms energy: -146.467169 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -517.052375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.052375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.519126 (E_RNA) where: Base-Base interactions energy: -376.004 where: short stacking energy: -132.117 Base-Backbone interact. energy: 0.789 local terms energy: -142.304156 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -475.485484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.485484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.322037 (E_RNA) where: Base-Base interactions energy: -355.741 where: short stacking energy: -127.196 Base-Backbone interact. energy: 2.058 local terms energy: -125.638476 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 3.837 (S_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: -488.079458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.079458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.904894 (E_RNA) where: Base-Base interactions energy: -360.164 where: short stacking energy: -134.296 Base-Backbone interact. energy: -0.834 local terms energy: -127.906697 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -404.430381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.430381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.286113 (E_RNA) where: Base-Base interactions energy: -301.589 where: short stacking energy: -103.778 Base-Backbone interact. energy: 3.925 local terms energy: -109.622072 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. 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: -394.904437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.904437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.899621 (E_RNA) where: Base-Base interactions energy: -299.510 where: short stacking energy: -107.834 Base-Backbone interact. energy: 7.434 local terms energy: -110.824182 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -595.968945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.968945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.149416 (E_RNA) where: Base-Base interactions energy: -428.666 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.000 local terms energy: -167.483162 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -51.349 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: 111 Temperature: 0.950000 Total energy: -582.521069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.521069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.677814 (E_RNA) where: Base-Base interactions energy: -418.331 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.006 local terms energy: -164.340938 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -49.733 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: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -561.426175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.426175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.584257 (E_RNA) where: Base-Base interactions energy: -410.856 where: short stacking energy: -157.577 Base-Backbone interact. energy: -0.320 local terms energy: -150.408615 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -45.848 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: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -551.120134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.120134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.724334 (E_RNA) where: Base-Base interactions energy: -408.011 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.019 local terms energy: -143.694564 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -508.285399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.285399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.577016 (E_RNA) where: Base-Base interactions energy: -377.310 where: short stacking energy: -142.437 Base-Backbone interact. energy: 4.246 local terms energy: -137.512379 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -519.516043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.516043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.965129 (E_RNA) where: Base-Base interactions energy: -377.395 where: short stacking energy: -141.376 Base-Backbone interact. energy: -0.975 local terms energy: -143.594549 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -487.713534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.713534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.913179 (E_RNA) where: Base-Base interactions energy: -355.574 where: short stacking energy: -124.796 Base-Backbone interact. energy: -0.359 local terms energy: -135.979521 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -500.406628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.406628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.141116 (E_RNA) where: Base-Base interactions energy: -369.649 where: short stacking energy: -130.604 Base-Backbone interact. energy: -0.804 local terms energy: -131.687726 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -422.102249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.102249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.807835 (E_RNA) where: Base-Base interactions energy: -319.048 where: short stacking energy: -108.830 Base-Backbone interact. energy: 1.667 local terms energy: -109.426835 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 4.706 (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: 111 Temperature: 1.350000 Total energy: -370.851845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.851845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.322539 (E_RNA) where: Base-Base interactions energy: -267.069 where: short stacking energy: -98.952 Base-Backbone interact. energy: -0.158 local terms energy: -110.095481 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 6.471 (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: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -585.787610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.787610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.876492 (E_RNA) where: Base-Base interactions energy: -432.370 where: short stacking energy: -164.368 Base-Backbone interact. energy: 0.147 local terms energy: -153.653265 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -47.801 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: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -581.147706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.147706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.507885 (E_RNA) where: Base-Base interactions energy: -416.726 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.075 local terms energy: -165.599553 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -564.358773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.358773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.563154 (E_RNA) where: Base-Base interactions energy: -411.981 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.007 local terms energy: -152.575523 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -47.501 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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -561.452440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.452440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.101130 (E_RNA) where: Base-Base interactions energy: -413.752 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.319 local terms energy: -148.155531 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.649 (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: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -522.068860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.068860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.490027 (E_RNA) where: Base-Base interactions energy: -395.852 where: short stacking energy: -142.659 Base-Backbone interact. energy: -0.138 local terms energy: -128.500526 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -508.139842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.139842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.571229 (E_RNA) where: Base-Base interactions energy: -373.635 where: short stacking energy: -137.100 Base-Backbone interact. energy: 1.604 local terms energy: -136.540366 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -39.116 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: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -494.182037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.182037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.634665 (E_RNA) where: Base-Base interactions energy: -367.806 where: short stacking energy: -132.505 Base-Backbone interact. energy: 4.603 local terms energy: -135.886598 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -507.391163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.391163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.557513 (E_RNA) where: Base-Base interactions energy: -378.733 where: short stacking energy: -143.034 Base-Backbone interact. energy: -1.082 local terms energy: -128.742126 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -379.689535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.689535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.854082 (E_RNA) where: Base-Base interactions energy: -282.052 where: short stacking energy: -100.588 Base-Backbone interact. energy: 1.778 local terms energy: -106.579579 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 7.165 (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: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -404.053280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.053280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.434384 (E_RNA) where: Base-Base interactions energy: -314.889 where: short stacking energy: -118.888 Base-Backbone interact. energy: 0.581 local terms energy: -98.125780 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 8.381 (S_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: 113 Temperature: 0.900000 Total energy: -588.722690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.722690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.984628 (E_RNA) where: Base-Base interactions energy: -421.949 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.003 local terms energy: -167.033252 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -49.383 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: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -579.168724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.168724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.399427 (E_RNA) where: Base-Base interactions energy: -416.462 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.021 local terms energy: -162.919763 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -575.697286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.697286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.822136 (E_RNA) where: Base-Base interactions energy: -419.694 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.000 local terms energy: -156.145761 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -531.967417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.967417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.887987 (E_RNA) where: Base-Base interactions energy: -389.488 where: short stacking energy: -143.305 Base-Backbone interact. energy: 0.609 local terms energy: -144.009099 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -36.588 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: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -552.309851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.309851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.617387 (E_RNA) where: Base-Base interactions energy: -403.602 where: short stacking energy: -148.906 Base-Backbone interact. energy: -0.465 local terms energy: -148.550735 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -45.846 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: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -522.320464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.320464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.533081 (E_RNA) where: Base-Base interactions energy: -389.914 where: short stacking energy: -142.375 Base-Backbone interact. energy: -0.860 local terms energy: -136.936842 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -502.205599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.205599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.467438 (E_RNA) where: Base-Base interactions energy: -366.255 where: short stacking energy: -135.691 Base-Backbone interact. energy: 0.727 local terms energy: -139.939275 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 3.262 (S_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: 113 Temperature: 1.250000 Total energy: -494.671426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.671426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.019939 (E_RNA) where: Base-Base interactions energy: -354.275 where: short stacking energy: -139.059 Base-Backbone interact. energy: -2.076 local terms energy: -141.668729 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. 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: -406.956251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.956251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.859807 (E_RNA) where: Base-Base interactions energy: -300.916 where: short stacking energy: -103.855 Base-Backbone interact. energy: 0.010 local terms energy: -119.953965 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 13.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -433.543402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.543402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.188469 (E_RNA) where: Base-Base interactions energy: -330.494 where: short stacking energy: -115.144 Base-Backbone interact. energy: 1.286 local terms energy: -112.285749 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 7.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -590.239033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.239033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.319894 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.001 local terms energy: -154.014731 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -48.890 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: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -567.188884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.188884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.527583 (E_RNA) where: Base-Base interactions energy: -415.742 where: short stacking energy: -156.802 Base-Backbone interact. energy: -0.346 local terms energy: -151.439593 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -577.446065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.446065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.174246 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.017 local terms energy: -161.549435 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -543.073907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.073907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.906162 (E_RNA) where: Base-Base interactions energy: -399.966 where: short stacking energy: -145.654 Base-Backbone interact. energy: -0.219 local terms energy: -143.721363 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -547.240705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.240705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.581195 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.429 local terms energy: -142.745524 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -519.634347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.634347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.481106 (E_RNA) where: Base-Base interactions energy: -388.270 where: short stacking energy: -136.020 Base-Backbone interact. energy: -0.514 local terms energy: -134.697268 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 3.847 (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: 114 Temperature: 1.200000 Total energy: -516.745484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.745484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.371207 (E_RNA) where: Base-Base interactions energy: -372.396 where: short stacking energy: -135.230 Base-Backbone interact. energy: 0.477 local terms energy: -146.451961 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -40.119 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: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -489.202829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.202829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.988399 (E_RNA) where: Base-Base interactions energy: -372.562 where: short stacking energy: -135.961 Base-Backbone interact. energy: 1.095 local terms energy: -118.520599 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -503.795205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.795205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.484205 (E_RNA) where: Base-Base interactions energy: -374.662 where: short stacking energy: -130.113 Base-Backbone interact. energy: 1.260 local terms energy: -131.082790 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -398.066411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.066411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.384684 (E_RNA) where: Base-Base interactions energy: -288.747 where: short stacking energy: -101.402 Base-Backbone interact. energy: 2.364 local terms energy: -116.001591 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -595.207795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.207795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.612064 (E_RNA) where: Base-Base interactions energy: -432.151 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.001 local terms energy: -163.460047 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -49.994 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: 115 Temperature: 0.950000 Total energy: -582.139337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.139337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.342041 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.033 local terms energy: -160.854516 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -569.261071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.261071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.519227 (E_RNA) where: Base-Base interactions energy: -407.298 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.163 local terms energy: -162.057867 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -47.313 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: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -546.399647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.399647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.720315 (E_RNA) where: Base-Base interactions energy: -398.363 where: short stacking energy: -147.586 Base-Backbone interact. energy: -0.334 local terms energy: -148.333202 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -517.333083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.333083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.671412 (E_RNA) where: Base-Base interactions energy: -388.418 where: short stacking energy: -143.349 Base-Backbone interact. energy: 0.721 local terms energy: -132.974466 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -514.363355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.363355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.710738 (E_RNA) where: Base-Base interactions energy: -372.487 where: short stacking energy: -143.682 Base-Backbone interact. energy: -1.123 local terms energy: -143.100581 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -509.960693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.960693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.610334 (E_RNA) where: Base-Base interactions energy: -368.557 where: short stacking energy: -137.868 Base-Backbone interact. energy: -0.562 local terms energy: -142.492045 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -40.766 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: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -498.182866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.182866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.047745 (E_RNA) where: Base-Base interactions energy: -367.769 where: short stacking energy: -132.295 Base-Backbone interact. energy: 3.197 local terms energy: -136.475694 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -496.961340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.961340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.027422 (E_RNA) where: Base-Base interactions energy: -378.084 where: short stacking energy: -140.759 Base-Backbone interact. energy: 0.681 local terms energy: -120.624127 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -398.904166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.904166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.307317 (E_RNA) where: Base-Base interactions energy: -304.195 where: short stacking energy: -110.134 Base-Backbone interact. energy: -0.907 local terms energy: -97.205209 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -593.062004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.062004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.277413 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.001 local terms energy: -162.113285 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -50.921 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: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -583.164088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.164088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.386803 (E_RNA) where: Base-Base interactions energy: -421.446 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.019 local terms energy: -161.922255 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -52.241 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: 116 Temperature: 1.000000 Total energy: -572.863270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.863270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.516444 (E_RNA) where: Base-Base interactions energy: -420.314 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.022 local terms energy: -153.180653 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -563.547712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.547712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.988700 (E_RNA) where: Base-Base interactions energy: -405.989 where: short stacking energy: -149.762 Base-Backbone interact. energy: -0.338 local terms energy: -157.661190 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -524.953097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.953097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.332695 (E_RNA) where: Base-Base interactions energy: -384.792 where: short stacking energy: -143.817 Base-Backbone interact. energy: -0.318 local terms energy: -140.222031 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -523.194081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.194081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.755864 (E_RNA) where: Base-Base interactions energy: -385.075 where: short stacking energy: -133.746 Base-Backbone interact. energy: -1.115 local terms energy: -138.565470 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -497.339638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.339638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.276476 (E_RNA) where: Base-Base interactions energy: -352.971 where: short stacking energy: -129.275 Base-Backbone interact. energy: 3.284 local terms energy: -152.589866 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -499.774046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.774046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.610605 (E_RNA) where: Base-Base interactions energy: -372.376 where: short stacking energy: -137.539 Base-Backbone interact. energy: 0.395 local terms energy: -129.599387 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -480.480110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.480110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.884570 (E_RNA) where: Base-Base interactions energy: -351.981 where: short stacking energy: -130.645 Base-Backbone interact. energy: 0.465 local terms energy: -131.369283 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -389.879287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.879287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.692664 (E_RNA) where: Base-Base interactions energy: -283.468 where: short stacking energy: -98.097 Base-Backbone interact. energy: -0.029 local terms energy: -112.196027 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -587.224094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.224094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.080742 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.001 local terms energy: -159.905166 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -574.942098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.942098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.560163 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -163.209 Base-Backbone interact. energy: 0.428 local terms energy: -163.291698 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -50.818 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: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -579.551902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.551902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.850439 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.003 local terms energy: -145.998791 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -553.348278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.348278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.712668 (E_RNA) where: Base-Base interactions energy: -406.492 where: short stacking energy: -151.834 Base-Backbone interact. energy: -0.184 local terms energy: -147.084100 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -528.951531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.951531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.816045 (E_RNA) where: Base-Base interactions energy: -384.877 where: short stacking energy: -143.240 Base-Backbone interact. energy: -0.351 local terms energy: -144.587805 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -523.176297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.176297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.345493 (E_RNA) where: Base-Base interactions energy: -383.419 where: short stacking energy: -149.414 Base-Backbone interact. energy: 0.430 local terms energy: -145.356420 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -499.862234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.862234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.308722 (E_RNA) where: Base-Base interactions energy: -373.696 where: short stacking energy: -137.215 Base-Backbone interact. energy: 1.849 local terms energy: -130.461855 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -510.494857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.494857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.028067 (E_RNA) where: Base-Base interactions energy: -373.252 where: short stacking energy: -135.508 Base-Backbone interact. energy: 0.694 local terms energy: -138.470031 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -42.234 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: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -500.745212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.745212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.315854 (E_RNA) where: Base-Base interactions energy: -371.436 where: short stacking energy: -132.981 Base-Backbone interact. energy: -0.996 local terms energy: -133.883504 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -386.151650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.151650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.227474 (E_RNA) where: Base-Base interactions energy: -286.791 where: short stacking energy: -96.142 Base-Backbone interact. energy: -0.675 local terms energy: -100.761104 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -590.686834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.686834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.976998 (E_RNA) where: Base-Base interactions energy: -428.732 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.415 local terms energy: -161.830279 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -580.286658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.286658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.750199 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.007 local terms energy: -159.225265 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -590.652214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.652214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.226234 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.000 local terms energy: -161.118732 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -556.100625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.100625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.183115 (E_RNA) where: Base-Base interactions energy: -411.687 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.367 local terms energy: -144.129289 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -43.930 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: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -524.483387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.483387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.836796 (E_RNA) where: Base-Base interactions energy: -389.951 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.547 local terms energy: -134.339454 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -525.664476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.664476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.370204 (E_RNA) where: Base-Base interactions energy: -389.427 where: short stacking energy: -141.686 Base-Backbone interact. energy: 0.372 local terms energy: -142.315794 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -496.362364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.362364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.662775 (E_RNA) where: Base-Base interactions energy: -375.010 where: short stacking energy: -135.533 Base-Backbone interact. energy: 1.233 local terms energy: -125.885222 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -501.515927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.515927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.014314 (E_RNA) where: Base-Base interactions energy: -377.528 where: short stacking energy: -138.843 Base-Backbone interact. energy: -0.025 local terms energy: -124.460779 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -40.439 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: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -504.702448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.702448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.390320 (E_RNA) where: Base-Base interactions energy: -371.364 where: short stacking energy: -133.042 Base-Backbone interact. energy: -0.712 local terms energy: -136.707255 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -389.802437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.802437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.550758 (E_RNA) where: Base-Base interactions energy: -293.898 where: short stacking energy: -95.827 Base-Backbone interact. energy: 0.114 local terms energy: -105.766278 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 9.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -595.944465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.944465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.076403 (E_RNA) where: Base-Base interactions energy: -426.486 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.001 local terms energy: -169.590364 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -51.210 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: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -582.231062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.231062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.410110 (E_RNA) where: Base-Base interactions energy: -420.567 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.002 local terms energy: -161.841209 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -52.951 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: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -581.004433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.004433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.235546 (E_RNA) where: Base-Base interactions energy: -421.746 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.128 local terms energy: -161.076164 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -535.472248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.472248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.900881 (E_RNA) where: Base-Base interactions energy: -398.696 where: short stacking energy: -148.536 Base-Backbone interact. energy: 4.747 local terms energy: -141.952135 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -550.893861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.893861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.262069 (E_RNA) where: Base-Base interactions energy: -406.022 where: short stacking energy: -155.258 Base-Backbone interact. energy: 1.589 local terms energy: -146.828559 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -45.669 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -506.572079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.572079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.085386 (E_RNA) where: Base-Base interactions energy: -378.079 where: short stacking energy: -128.674 Base-Backbone interact. energy: -1.379 local terms energy: -127.626991 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -514.874284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.874284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.548034 (E_RNA) where: Base-Base interactions energy: -383.879 where: short stacking energy: -142.423 Base-Backbone interact. energy: 1.947 local terms energy: -133.655500 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.674 (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: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -487.685393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.685393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.983726 (E_RNA) where: Base-Base interactions energy: -362.852 where: short stacking energy: -131.990 Base-Backbone interact. energy: 2.759 local terms energy: -128.890997 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -507.815798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.815798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.978049 (E_RNA) where: Base-Base interactions energy: -369.245 where: short stacking energy: -141.544 Base-Backbone interact. energy: 1.697 local terms energy: -141.471711 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -376.541648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.541648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.859504 (E_RNA) where: Base-Base interactions energy: -289.676 where: short stacking energy: -96.873 Base-Backbone interact. energy: -0.906 local terms energy: -94.277540 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -594.804112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.804112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.950189 (E_RNA) where: Base-Base interactions energy: -427.321 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.280 local terms energy: -167.348919 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -49.251 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: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -584.432515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.432515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.850722 (E_RNA) where: Base-Base interactions energy: -425.282 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.022 local terms energy: -159.546425 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -48.856 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: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -576.799524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.799524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.024035 (E_RNA) where: Base-Base interactions energy: -418.705 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.042 local terms energy: -159.173076 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -528.191945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.191945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.799306 (E_RNA) where: Base-Base interactions energy: -396.220 where: short stacking energy: -149.759 Base-Backbone interact. energy: 1.828 local terms energy: -134.406645 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -39.791 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: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -549.860324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.860324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.407308 (E_RNA) where: Base-Base interactions energy: -394.942 where: short stacking energy: -145.765 Base-Backbone interact. energy: -0.393 local terms energy: -155.605131 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -526.415679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.415679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.648470 (E_RNA) where: Base-Base interactions energy: -392.939 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.485 local terms energy: -133.224999 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -40.048 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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -511.366868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.366868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.477423 (E_RNA) where: Base-Base interactions energy: -374.300 where: short stacking energy: -137.993 Base-Backbone interact. energy: -0.189 local terms energy: -139.332329 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -489.539072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.539072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.295371 (E_RNA) where: Base-Base interactions energy: -377.163 where: short stacking energy: -134.115 Base-Backbone interact. energy: 3.197 local terms energy: -116.329401 where: bonds (distance) C4'-P energy: -10.292 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -504.118285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.118285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.178987 (E_RNA) where: Base-Base interactions energy: -370.644 where: short stacking energy: -134.179 Base-Backbone interact. energy: -0.313 local terms energy: -134.516334 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -369.260323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.260323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.301998 (E_RNA) where: Base-Base interactions energy: -274.055 where: short stacking energy: -91.141 Base-Backbone interact. energy: -0.108 local terms energy: -99.139023 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -597.691293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.691293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.894160 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.001 local terms energy: -167.532781 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -49.340 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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -585.237634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.237634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587838 (E_RNA) where: Base-Base interactions energy: -428.970 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.002 local terms energy: -156.744000 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -576.147486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.147486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.284387 (E_RNA) where: Base-Base interactions energy: -418.638 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.003 local terms energy: -157.643117 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -49.891 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: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -544.632929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.632929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.952451 (E_RNA) where: Base-Base interactions energy: -399.700 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.301 local terms energy: -144.950473 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -47.113 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: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -526.478677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.478677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.015812 (E_RNA) where: Base-Base interactions energy: -386.221 where: short stacking energy: -145.412 Base-Backbone interact. energy: -0.731 local terms energy: -140.063849 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -520.225090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.225090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.551390 (E_RNA) where: Base-Base interactions energy: -376.027 where: short stacking energy: -143.431 Base-Backbone interact. energy: -0.360 local terms energy: -145.867541 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -498.309557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.309557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.238745 (E_RNA) where: Base-Base interactions energy: -368.400 where: short stacking energy: -137.020 Base-Backbone interact. energy: 0.721 local terms energy: -131.559648 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -39.096 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: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -495.051713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.051713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.925420 (E_RNA) where: Base-Base interactions energy: -373.045 where: short stacking energy: -126.061 Base-Backbone interact. energy: 0.556 local terms energy: -125.224506 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -499.019183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.019183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.814449 (E_RNA) where: Base-Base interactions energy: -382.603 where: short stacking energy: -143.048 Base-Backbone interact. energy: 0.469 local terms energy: -117.679994 where: bonds (distance) C4'-P energy: -10.916 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -40.394 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: 121 Temperature: 1.350000 Total energy: -402.526153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.526153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.933001 (E_RNA) where: Base-Base interactions energy: -295.121 where: short stacking energy: -101.136 Base-Backbone interact. energy: -0.491 local terms energy: -112.321461 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -585.845322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.845322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.981945 (E_RNA) where: Base-Base interactions energy: -424.327 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.001 local terms energy: -165.205674 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.552 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -593.995089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.995089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.283231 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.002 local terms energy: -169.169180 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -52.538 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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -573.860214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.860214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178186 (E_RNA) where: Base-Base interactions energy: -413.925 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.078 local terms energy: -160.175919 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -49.925 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: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -554.325097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.325097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.548252 (E_RNA) where: Base-Base interactions energy: -406.947 where: short stacking energy: -153.688 Base-Backbone interact. energy: -0.003 local terms energy: -149.181964 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -527.536713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.536713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.225620 (E_RNA) where: Base-Base interactions energy: -387.675 where: short stacking energy: -139.161 Base-Backbone interact. energy: -0.405 local terms energy: -141.419237 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -506.104166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.104166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.576762 (E_RNA) where: Base-Base interactions energy: -382.670 where: short stacking energy: -140.728 Base-Backbone interact. energy: 0.879 local terms energy: -124.785333 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -36.202 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -496.310053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.310053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.265333 (E_RNA) where: Base-Base interactions energy: -367.638 where: short stacking energy: -138.837 Base-Backbone interact. energy: -0.926 local terms energy: -131.701878 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -502.378323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.378323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.225329 (E_RNA) where: Base-Base interactions energy: -370.124 where: short stacking energy: -133.676 Base-Backbone interact. energy: 1.994 local terms energy: -135.094792 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -40.646 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: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -499.731372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.731372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.001709 (E_RNA) where: Base-Base interactions energy: -370.701 where: short stacking energy: -139.412 Base-Backbone interact. energy: -0.733 local terms energy: -129.567743 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -400.580141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.580141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.966757 (E_RNA) where: Base-Base interactions energy: -298.483 where: short stacking energy: -94.168 Base-Backbone interact. energy: -0.089 local terms energy: -104.395116 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -594.743838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.743838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.067337 (E_RNA) where: Base-Base interactions energy: -428.596 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.000 local terms energy: -168.403012 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -583.834433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.834433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.159777 (E_RNA) where: Base-Base interactions energy: -418.924 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.060 local terms energy: -165.175744 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -47.841 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -585.502036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.502036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.733218 (E_RNA) where: Base-Base interactions energy: -423.425 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.002 local terms energy: -162.306366 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -543.278729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.278729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.415627 (E_RNA) where: Base-Base interactions energy: -404.056 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.202 local terms energy: -140.462837 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -566.406787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.406787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.260575 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.241 local terms energy: -150.213329 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -517.468888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.468888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.154753 (E_RNA) where: Base-Base interactions energy: -386.198 where: short stacking energy: -144.011 Base-Backbone interact. energy: -0.221 local terms energy: -131.735724 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -40.050 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: 123 Temperature: 1.200000 Total energy: -489.818690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.818690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.191125 (E_RNA) where: Base-Base interactions energy: -362.316 where: short stacking energy: -126.881 Base-Backbone interact. energy: 0.096 local terms energy: -127.970687 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -36.698 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: 123 Temperature: 1.250000 Total energy: -514.677954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.677954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.140278 (E_RNA) where: Base-Base interactions energy: -382.458 where: short stacking energy: -135.756 Base-Backbone interact. energy: 0.246 local terms energy: -132.928220 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -482.401258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.401258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.056307 (E_RNA) where: Base-Base interactions energy: -356.435 where: short stacking energy: -127.725 Base-Backbone interact. energy: -0.695 local terms energy: -126.926314 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -389.005006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.005006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.591007 (E_RNA) where: Base-Base interactions energy: -291.337 where: short stacking energy: -103.213 Base-Backbone interact. energy: -0.471 local terms energy: -105.782738 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 8.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -588.836397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.836397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.895795 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.124 local terms energy: -166.380959 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -51.671 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: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -573.834488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.834488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.311572 (E_RNA) where: Base-Base interactions energy: -413.798 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.001 local terms energy: -160.512979 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -548.196679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.196679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.984163 (E_RNA) where: Base-Base interactions energy: -407.470 where: short stacking energy: -149.160 Base-Backbone interact. energy: 4.286 local terms energy: -145.800225 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -39.431 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: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -578.736856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.736856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.112888 (E_RNA) where: Base-Base interactions energy: -422.784 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.004 local terms energy: -156.325411 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -554.341525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.341525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.008821 (E_RNA) where: Base-Base interactions energy: -405.989 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.448 local terms energy: -149.084875 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -523.397415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.397415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.456997 (E_RNA) where: Base-Base interactions energy: -376.750 where: short stacking energy: -138.870 Base-Backbone interact. energy: -1.389 local terms energy: -146.317838 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -39.983 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: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -556.605447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.605447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.884943 (E_RNA) where: Base-Base interactions energy: -409.258 where: short stacking energy: -157.485 Base-Backbone interact. energy: -0.001 local terms energy: -147.626663 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -48.570 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: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -500.983535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.983535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.051083 (E_RNA) where: Base-Base interactions energy: -371.154 where: short stacking energy: -133.006 Base-Backbone interact. energy: -1.255 local terms energy: -129.642635 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -475.207665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.207665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.024538 (E_RNA) where: Base-Base interactions energy: -348.328 where: short stacking energy: -122.665 Base-Backbone interact. energy: 0.244 local terms energy: -129.939850 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -374.044715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.044715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.350883 (E_RNA) where: Base-Base interactions energy: -282.551 where: short stacking energy: -104.563 Base-Backbone interact. energy: -0.507 local terms energy: -96.293023 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -592.620067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.620067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.076372 (E_RNA) where: Base-Base interactions energy: -429.370 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.001 local terms energy: -166.040885 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -586.343547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.343547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.622014 (E_RNA) where: Base-Base interactions energy: -419.641 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.004 local terms energy: -166.977442 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -49.857 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: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -535.532434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.532434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.991499 (E_RNA) where: Base-Base interactions energy: -387.248 where: short stacking energy: -144.892 Base-Backbone interact. energy: -0.486 local terms energy: -150.257724 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -581.784370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.784370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.465195 (E_RNA) where: Base-Base interactions energy: -416.688 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.001 local terms energy: -165.968023 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -562.733525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.733525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.938315 (E_RNA) where: Base-Base interactions energy: -408.922 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.011 local terms energy: -155.642074 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -559.212643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.212643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.328152 (E_RNA) where: Base-Base interactions energy: -407.767 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.051 local terms energy: -151.509536 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -50.976 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: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -519.329045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.329045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.427182 (E_RNA) where: Base-Base interactions energy: -374.309 where: short stacking energy: -141.670 Base-Backbone interact. energy: 1.316 local terms energy: -148.082114 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -488.321832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.321832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.336643 (E_RNA) where: Base-Base interactions energy: -360.375 where: short stacking energy: -137.555 Base-Backbone interact. energy: 2.350 local terms energy: -131.312352 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -476.043367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.043367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.675425 (E_RNA) where: Base-Base interactions energy: -357.900 where: short stacking energy: -135.361 Base-Backbone interact. energy: -0.297 local terms energy: -122.477839 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -383.166403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.166403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.702331 (E_RNA) where: Base-Base interactions energy: -300.156 where: short stacking energy: -105.492 Base-Backbone interact. energy: 4.760 local terms energy: -93.306306 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -590.626879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.626879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.898485 (E_RNA) where: Base-Base interactions energy: -431.108 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.045 local terms energy: -162.245240 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -581.190891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.190891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.782838 (E_RNA) where: Base-Base interactions energy: -422.014 where: short stacking energy: -162.215 Base-Backbone interact. energy: -0.060 local terms energy: -159.709170 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -576.686819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.686819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.030763 (E_RNA) where: Base-Base interactions energy: -415.701 where: short stacking energy: -158.037 Base-Backbone interact. energy: -0.002 local terms energy: -161.327837 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -51.297 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: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -540.600151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.600151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.158652 (E_RNA) where: Base-Base interactions energy: -410.328 where: short stacking energy: -152.447 Base-Backbone interact. energy: 0.472 local terms energy: -131.303023 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -556.720627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.720627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.148066 (E_RNA) where: Base-Base interactions energy: -405.150 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.005 local terms energy: -151.992955 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -550.688074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.688074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.136752 (E_RNA) where: Base-Base interactions energy: -397.174 where: short stacking energy: -153.074 Base-Backbone interact. energy: -0.042 local terms energy: -154.084769 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -511.820422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.820422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.746627 (E_RNA) where: Base-Base interactions energy: -384.330 where: short stacking energy: -141.049 Base-Backbone interact. energy: 2.638 local terms energy: -131.054120 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -38.713 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: 126 Temperature: 1.250000 Total energy: -498.194988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.194988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.274356 (E_RNA) where: Base-Base interactions energy: -371.995 where: short stacking energy: -133.287 Base-Backbone interact. energy: -1.489 local terms energy: -127.097104 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -485.275297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.275297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.877924 (E_RNA) where: Base-Base interactions energy: -369.659 where: short stacking energy: -133.515 Base-Backbone interact. energy: -0.278 local terms energy: -115.940946 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -35.323 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: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -466.607214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.607214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.160142 (E_RNA) where: Base-Base interactions energy: -341.876 where: short stacking energy: -124.637 Base-Backbone interact. energy: 0.332 local terms energy: -128.616191 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -599.460650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.460650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.781249 (E_RNA) where: Base-Base interactions energy: -425.642 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.123 local terms energy: -174.411893 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -583.867811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.867811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.277308 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.000 local terms energy: -161.137142 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -52.578 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -585.314557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.314557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.824422 (E_RNA) where: Base-Base interactions energy: -427.744 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.004 local terms energy: -158.992996 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -569.365762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.365762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.934714 (E_RNA) where: Base-Base interactions energy: -409.710 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.006 local terms energy: -160.218342 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.534 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: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -531.314509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.314509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.367368 (E_RNA) where: Base-Base interactions energy: -389.256 where: short stacking energy: -149.226 Base-Backbone interact. energy: 0.592 local terms energy: -143.703733 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -39.305 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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -546.820744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.820744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.074741 (E_RNA) where: Base-Base interactions energy: -400.257 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.086 local terms energy: -147.083654 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -506.885810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.885810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.470751 (E_RNA) where: Base-Base interactions energy: -371.631 where: short stacking energy: -135.724 Base-Backbone interact. energy: 0.326 local terms energy: -136.165851 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -37.185 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: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -513.428620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.428620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.633827 (E_RNA) where: Base-Base interactions energy: -387.562 where: short stacking energy: -138.178 Base-Backbone interact. energy: 1.878 local terms energy: -127.949259 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -41.340 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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -498.482978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.482978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.184689 (E_RNA) where: Base-Base interactions energy: -368.380 where: short stacking energy: -128.801 Base-Backbone interact. energy: 0.996 local terms energy: -131.800775 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -482.417360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.417360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.590142 (E_RNA) where: Base-Base interactions energy: -353.940 where: short stacking energy: -134.076 Base-Backbone interact. energy: -0.353 local terms energy: -131.296721 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -581.535463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.535463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.674774 (E_RNA) where: Base-Base interactions energy: -424.752 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.002 local terms energy: -156.920299 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.978 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: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -586.030749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.030749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.097416 (E_RNA) where: Base-Base interactions energy: -421.289 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.000 local terms energy: -164.808134 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -49.113 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: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -578.179535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.179535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.409337 (E_RNA) where: Base-Base interactions energy: -419.332 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.006 local terms energy: -159.072034 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -50.991 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: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -576.909222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.909222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.241553 (E_RNA) where: Base-Base interactions energy: -419.736 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.042 local terms energy: -157.464461 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -49.936 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: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -562.030192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.030192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.289503 (E_RNA) where: Base-Base interactions energy: -418.570 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.014 local terms energy: -143.705557 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -49.784 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: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -526.041124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.041124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.466585 (E_RNA) where: Base-Base interactions energy: -387.681 where: short stacking energy: -141.948 Base-Backbone interact. energy: 2.266 local terms energy: -142.051514 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -507.357751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.357751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.993834 (E_RNA) where: Base-Base interactions energy: -375.588 where: short stacking energy: -134.537 Base-Backbone interact. energy: 0.065 local terms energy: -132.470490 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -503.895513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.895513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.475103 (E_RNA) where: Base-Base interactions energy: -389.743 where: short stacking energy: -142.955 Base-Backbone interact. energy: 2.215 local terms energy: -116.947252 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -37.278 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: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -485.320926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.320926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.673708 (E_RNA) where: Base-Base interactions energy: -367.515 where: short stacking energy: -135.028 Base-Backbone interact. energy: -0.284 local terms energy: -120.378502 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -448.422461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.422461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.053498 (E_RNA) where: Base-Base interactions energy: -330.820 where: short stacking energy: -120.785 Base-Backbone interact. energy: -1.010 local terms energy: -119.223662 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -593.169040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.169040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.333827 (E_RNA) where: Base-Base interactions energy: -432.057 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.000 local terms energy: -161.276377 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -50.096 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: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -585.206449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.206449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.298624 (E_RNA) where: Base-Base interactions energy: -420.698 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.001 local terms energy: -164.599529 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -52.234 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: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -583.875560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.875560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.484445 (E_RNA) where: Base-Base interactions energy: -417.310 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.000 local terms energy: -168.159485 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -569.801601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.801601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.906799 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.052 local terms energy: -158.640883 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.294 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: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -567.578127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.578127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.725447 (E_RNA) where: Base-Base interactions energy: -422.993 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.001 local terms energy: -145.570402 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -504.672343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.672343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.139309 (E_RNA) where: Base-Base interactions energy: -377.068 where: short stacking energy: -135.352 Base-Backbone interact. energy: 1.007 local terms energy: -129.079158 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -512.056497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.056497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.217837 (E_RNA) where: Base-Base interactions energy: -383.721 where: short stacking energy: -146.775 Base-Backbone interact. energy: 1.346 local terms energy: -130.843640 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -520.887113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.887113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.998657 (E_RNA) where: Base-Base interactions energy: -381.461 where: short stacking energy: -142.031 Base-Backbone interact. energy: -0.582 local terms energy: -142.431207 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -492.481065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.481065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.537772 (E_RNA) where: Base-Base interactions energy: -359.905 where: short stacking energy: -131.680 Base-Backbone interact. energy: -0.534 local terms energy: -136.098249 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -37.733 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: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -441.535745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.535745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.077018 (E_RNA) where: Base-Base interactions energy: -316.650 where: short stacking energy: -121.052 Base-Backbone interact. energy: 1.474 local terms energy: -130.901769 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -591.367624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.367624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.915701 (E_RNA) where: Base-Base interactions energy: -421.572 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.001 local terms energy: -170.342627 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -48.299 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: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -586.894070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.894070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.935808 (E_RNA) where: Base-Base interactions energy: -414.951 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.004 local terms energy: -171.980354 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -51.190 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: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -580.527412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.527412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.780614 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.001 local terms energy: -156.247441 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -566.992987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.992987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.179114 (E_RNA) where: Base-Base interactions energy: -416.095 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.005 local terms energy: -151.291166 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -564.608149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.608149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854626 (E_RNA) where: Base-Base interactions energy: -412.659 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.123 local terms energy: -152.071972 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -48.807 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: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -500.961994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.961994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.650822 (E_RNA) where: Base-Base interactions energy: -380.686 where: short stacking energy: -140.773 Base-Backbone interact. energy: 3.594 local terms energy: -127.558876 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -516.002736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.002736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.837997 (E_RNA) where: Base-Base interactions energy: -381.062 where: short stacking energy: -138.203 Base-Backbone interact. energy: -0.384 local terms energy: -135.392474 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -499.660181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.660181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.833120 (E_RNA) where: Base-Base interactions energy: -362.233 where: short stacking energy: -132.013 Base-Backbone interact. energy: 0.479 local terms energy: -139.078730 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -486.437023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.437023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.440849 (E_RNA) where: Base-Base interactions energy: -359.476 where: short stacking energy: -132.029 Base-Backbone interact. energy: -0.219 local terms energy: -127.746052 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -39.158 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: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -433.265307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.265307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.419790 (E_RNA) where: Base-Base interactions energy: -328.358 where: short stacking energy: -115.041 Base-Backbone interact. energy: 4.279 local terms energy: -113.340185 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -603.903942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.903942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.169176 (E_RNA) where: Base-Base interactions energy: -435.893 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.001 local terms energy: -168.274922 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -584.262253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.262253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.480319 (E_RNA) where: Base-Base interactions energy: -427.700 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.001 local terms energy: -157.351298 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -590.290647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.290647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.338700 (E_RNA) where: Base-Base interactions energy: -426.514 where: short stacking energy: -165.693 Base-Backbone interact. energy: 0.609 local terms energy: -164.940250 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -570.607054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.607054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.799971 (E_RNA) where: Base-Base interactions energy: -414.982 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.002 local terms energy: -155.815690 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -50.980 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: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -563.280669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.280669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.033613 (E_RNA) where: Base-Base interactions energy: -407.795 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.242 local terms energy: -155.996677 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -49.313 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: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -504.719375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.719375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.035043 (E_RNA) where: Base-Base interactions energy: -366.017 where: short stacking energy: -135.854 Base-Backbone interact. energy: -0.016 local terms energy: -141.002163 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -478.618801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.618801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.109352 (E_RNA) where: Base-Base interactions energy: -361.453 where: short stacking energy: -139.060 Base-Backbone interact. energy: 4.321 local terms energy: -124.977550 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -497.180377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.180377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.994089 (E_RNA) where: Base-Base interactions energy: -369.337 where: short stacking energy: -131.641 Base-Backbone interact. energy: -0.324 local terms energy: -129.332937 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -480.807956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.807956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.035554 (E_RNA) where: Base-Base interactions energy: -372.530 where: short stacking energy: -130.272 Base-Backbone interact. energy: -0.054 local terms energy: -109.452031 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -34.776 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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -446.503973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.503973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.698151 (E_RNA) where: Base-Base interactions energy: -331.619 where: short stacking energy: -116.454 Base-Backbone interact. energy: -0.165 local terms energy: -115.914521 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -35.701 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: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -591.703381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.703381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.856172 (E_RNA) where: Base-Base interactions energy: -426.640 where: short stacking energy: -172.112 Base-Backbone interact. energy: -0.004 local terms energy: -167.588838 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.376 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -584.489622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.489622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.631263 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.001 local terms energy: -155.469611 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -49.631 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -578.556425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.556425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.786946 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.007 local terms energy: -159.266893 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -565.461660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.461660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.690565 (E_RNA) where: Base-Base interactions energy: -412.467 where: short stacking energy: -158.862 Base-Backbone interact. energy: 0.972 local terms energy: -154.195710 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -518.403799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.403799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.928887 (E_RNA) where: Base-Base interactions energy: -372.921 where: short stacking energy: -138.807 Base-Backbone interact. energy: -1.369 local terms energy: -144.638559 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -41.147 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: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -560.139338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.139338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.809065 (E_RNA) where: Base-Base interactions energy: -408.134 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.011 local terms energy: -152.664105 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -488.257993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.257993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.343209 (E_RNA) where: Base-Base interactions energy: -376.232 where: short stacking energy: -137.808 Base-Backbone interact. energy: 2.185 local terms energy: -115.296422 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -36.123 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: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -501.083064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.083064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.702437 (E_RNA) where: Base-Base interactions energy: -364.987 where: short stacking energy: -123.689 Base-Backbone interact. energy: -0.348 local terms energy: -137.367344 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -490.294135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.294135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.741153 (E_RNA) where: Base-Base interactions energy: -361.982 where: short stacking energy: -136.181 Base-Backbone interact. energy: -0.529 local terms energy: -129.230220 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -470.594411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.594411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.600757 (E_RNA) where: Base-Base interactions energy: -342.906 where: short stacking energy: -137.403 Base-Backbone interact. energy: 2.128 local terms energy: -134.822985 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -592.821389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.267395 (E_RNA) where: Base-Base interactions energy: -430.839 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.001 local terms energy: -165.037130 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.610 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -581.023670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.023670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.355498 (E_RNA) where: Base-Base interactions energy: -417.225 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.015 local terms energy: -165.227918 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -580.549473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.549473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.865340 (E_RNA) where: Base-Base interactions energy: -419.787 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.000 local terms energy: -161.078138 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.099 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: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -529.962349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.962349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.773826 (E_RNA) where: Base-Base interactions energy: -394.436 where: short stacking energy: -143.235 Base-Backbone interact. energy: -0.229 local terms energy: -136.108718 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -565.307080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.307080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.372094 (E_RNA) where: Base-Base interactions energy: -412.233 where: short stacking energy: -152.245 Base-Backbone interact. energy: -0.002 local terms energy: -154.180905 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -561.475901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.475901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.654743 (E_RNA) where: Base-Base interactions energy: -407.020 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.009 local terms energy: -154.625252 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.721 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: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -483.025414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.025414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.839007 (E_RNA) where: Base-Base interactions energy: -356.721 where: short stacking energy: -127.530 Base-Backbone interact. energy: -0.012 local terms energy: -128.106734 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -494.916322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.916322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.563042 (E_RNA) where: Base-Base interactions energy: -366.544 where: short stacking energy: -135.861 Base-Backbone interact. energy: 2.581 local terms energy: -131.599548 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -500.079241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.079241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.099492 (E_RNA) where: Base-Base interactions energy: -366.489 where: short stacking energy: -129.349 Base-Backbone interact. energy: 0.874 local terms energy: -137.484069 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -41.497 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: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -453.280662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.280662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.973906 (E_RNA) where: Base-Base interactions energy: -341.401 where: short stacking energy: -120.491 Base-Backbone interact. energy: 2.269 local terms energy: -115.841711 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -587.504549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.504549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.580309 (E_RNA) where: Base-Base interactions energy: -425.610 where: short stacking energy: -168.462 Base-Backbone interact. energy: 0.779 local terms energy: -163.516593 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -594.469407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.469407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.711439 (E_RNA) where: Base-Base interactions energy: -434.385 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.034 local terms energy: -160.292451 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -52.290 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: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -582.962284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.962284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.302862 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -161.642 Base-Backbone interact. energy: 0.259 local terms energy: -162.961298 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -50.982 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: 134 Temperature: 1.050000 Total energy: -533.617537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.617537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.251741 (E_RNA) where: Base-Base interactions energy: -400.740 where: short stacking energy: -143.781 Base-Backbone interact. energy: 0.945 local terms energy: -134.457465 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -561.507753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.507753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.205470 (E_RNA) where: Base-Base interactions energy: -405.362 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.003 local terms energy: -157.006843 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -556.083823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.083823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.385655 (E_RNA) where: Base-Base interactions energy: -398.288 where: short stacking energy: -154.342 Base-Backbone interact. energy: -0.001 local terms energy: -158.097256 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.918 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: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -509.691978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.691978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.141185 (E_RNA) where: Base-Base interactions energy: -380.613 where: short stacking energy: -136.328 Base-Backbone interact. energy: -1.737 local terms energy: -127.791051 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -36.042 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: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -486.535899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.535899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.172510 (E_RNA) where: Base-Base interactions energy: -354.963 where: short stacking energy: -133.416 Base-Backbone interact. energy: -0.046 local terms energy: -135.163606 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 3.637 (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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -475.496883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.496883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.665495 (E_RNA) where: Base-Base interactions energy: -355.566 where: short stacking energy: -128.223 Base-Backbone interact. energy: -0.324 local terms energy: -120.775507 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -441.852491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.852491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.516845 (E_RNA) where: Base-Base interactions energy: -328.796 where: short stacking energy: -117.984 Base-Backbone interact. energy: -0.125 local terms energy: -115.595330 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -585.051536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.051536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.619681 (E_RNA) where: Base-Base interactions energy: -426.187 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.001 local terms energy: -159.432281 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -48.769 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: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -583.236388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.236388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.716970 (E_RNA) where: Base-Base interactions energy: -424.970 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.002 local terms energy: -158.744814 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -571.806041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.806041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.066472 (E_RNA) where: Base-Base interactions energy: -413.125 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.018 local terms energy: -161.562209 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.639 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -567.287484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.287484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.758758 (E_RNA) where: Base-Base interactions energy: -407.379 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.001 local terms energy: -160.470218 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -520.600838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.600838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.524106 (E_RNA) where: Base-Base interactions energy: -386.026 where: short stacking energy: -144.700 Base-Backbone interact. energy: 0.885 local terms energy: -138.382196 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -564.138600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.138600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.552434 (E_RNA) where: Base-Base interactions energy: -410.939 where: short stacking energy: -152.080 Base-Backbone interact. energy: -0.001 local terms energy: -153.612343 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -523.149840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.149840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.892396 (E_RNA) where: Base-Base interactions energy: -380.138 where: short stacking energy: -131.884 Base-Backbone interact. energy: 0.989 local terms energy: -144.743780 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -39.155 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: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -472.881706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.881706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.941745 (E_RNA) where: Base-Base interactions energy: -357.126 where: short stacking energy: -138.149 Base-Backbone interact. energy: 9.014 local terms energy: -127.830313 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -469.749565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.749565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.049776 (E_RNA) where: Base-Base interactions energy: -347.981 where: short stacking energy: -122.631 Base-Backbone interact. energy: -0.077 local terms energy: -123.991429 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -456.820188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.820188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.476920 (E_RNA) where: Base-Base interactions energy: -343.788 where: short stacking energy: -124.499 Base-Backbone interact. energy: -0.669 local terms energy: -116.019340 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -589.966462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.966462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.099843 (E_RNA) where: Base-Base interactions energy: -425.215 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.043 local terms energy: -165.084849 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -586.152496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.152496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.422636 (E_RNA) where: Base-Base interactions energy: -426.644 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.006 local terms energy: -159.773159 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -569.576151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.576151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.649467 (E_RNA) where: Base-Base interactions energy: -411.415 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.005 local terms energy: -159.320163 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -568.073207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.073207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.397394 (E_RNA) where: Base-Base interactions energy: -421.503 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.002 local terms energy: -149.030665 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -565.891288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.891288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.327686 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.001 local terms energy: -153.650057 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -522.963301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.963301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.794496 (E_RNA) where: Base-Base interactions energy: -388.504 where: short stacking energy: -140.205 Base-Backbone interact. energy: 0.154 local terms energy: -135.445290 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -495.735490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.735490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.965925 (E_RNA) where: Base-Base interactions energy: -356.973 where: short stacking energy: -140.068 Base-Backbone interact. energy: 1.482 local terms energy: -142.474908 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -514.375563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.375563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.761698 (E_RNA) where: Base-Base interactions energy: -383.773 where: short stacking energy: -143.954 Base-Backbone interact. energy: -0.939 local terms energy: -130.049184 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -40.633 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: 136 Temperature: 1.300000 Total energy: -498.999613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.999613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.480814 (E_RNA) where: Base-Base interactions energy: -366.767 where: short stacking energy: -141.224 Base-Backbone interact. energy: 0.626 local terms energy: -133.339786 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -458.442048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.442048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.953926 (E_RNA) where: Base-Base interactions energy: -338.616 where: short stacking energy: -114.617 Base-Backbone interact. energy: -0.657 local terms energy: -123.680000 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -36.983 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: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -592.041198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.041198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.274108 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.123 local terms energy: -156.610276 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -587.965395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.965395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.079955 (E_RNA) where: Base-Base interactions energy: -427.092 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.004 local terms energy: -160.984496 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -50.577 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: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -574.748431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.748431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.274142 (E_RNA) where: Base-Base interactions energy: -423.419 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.001 local terms energy: -154.122378 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -576.423329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.423329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.597324 (E_RNA) where: Base-Base interactions energy: -412.459 where: short stacking energy: -149.057 Base-Backbone interact. energy: -0.007 local terms energy: -164.130406 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -51.176 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: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -559.624760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.624760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.059549 (E_RNA) where: Base-Base interactions energy: -414.131 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.001 local terms energy: -145.927046 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -497.019520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.019520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.390854 (E_RNA) where: Base-Base interactions energy: -358.541 where: short stacking energy: -135.245 Base-Backbone interact. energy: 1.458 local terms energy: -141.307344 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -504.322908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.322908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.167258 (E_RNA) where: Base-Base interactions energy: -376.287 where: short stacking energy: -137.608 Base-Backbone interact. energy: -0.352 local terms energy: -130.528367 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -512.518960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.518960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.994536 (E_RNA) where: Base-Base interactions energy: -373.267 where: short stacking energy: -133.543 Base-Backbone interact. energy: 0.500 local terms energy: -140.227108 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -39.531 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: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -499.952756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.952756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.098835 (E_RNA) where: Base-Base interactions energy: -370.446 where: short stacking energy: -140.355 Base-Backbone interact. energy: -0.827 local terms energy: -129.825717 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -478.917490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.917490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.263684 (E_RNA) where: Base-Base interactions energy: -348.002 where: short stacking energy: -120.136 Base-Backbone interact. energy: 1.053 local terms energy: -133.314392 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -591.630572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.630572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.943719 (E_RNA) where: Base-Base interactions energy: -426.355 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.002 local terms energy: -165.587160 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -51.882 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: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -587.573082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.573082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.829434 (E_RNA) where: Base-Base interactions energy: -427.106 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.002 local terms energy: -160.721762 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -48.227 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: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -583.272093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.272093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.416396 (E_RNA) where: Base-Base interactions energy: -420.191 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.002 local terms energy: -163.222877 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -50.441 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: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -574.177354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.177354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.409928 (E_RNA) where: Base-Base interactions energy: -424.732 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.003 local terms energy: -153.571960 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -561.699708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.699708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.105189 (E_RNA) where: Base-Base interactions energy: -412.090 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.012 local terms energy: -150.003471 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -46.325 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: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -495.797065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.797065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.161950 (E_RNA) where: Base-Base interactions energy: -370.440 where: short stacking energy: -138.252 Base-Backbone interact. energy: 3.903 local terms energy: -130.625313 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -525.871617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.871617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.125425 (E_RNA) where: Base-Base interactions energy: -388.904 where: short stacking energy: -148.768 Base-Backbone interact. energy: -0.352 local terms energy: -137.869881 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -508.630337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.630337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.130496 (E_RNA) where: Base-Base interactions energy: -375.678 where: short stacking energy: -139.869 Base-Backbone interact. energy: -0.704 local terms energy: -134.748590 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -458.871064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.871064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.250115 (E_RNA) where: Base-Base interactions energy: -346.701 where: short stacking energy: -124.155 Base-Backbone interact. energy: -0.290 local terms energy: -113.259663 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -477.255652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.255652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.165375 (E_RNA) where: Base-Base interactions energy: -363.129 where: short stacking energy: -139.168 Base-Backbone interact. energy: 2.808 local terms energy: -118.844764 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -586.383306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.383306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.657081 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.001 local terms energy: -156.589263 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -48.124 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: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -575.555305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.555305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.765814 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.127 local terms energy: -158.795464 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -583.146350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.146350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.587805 (E_RNA) where: Base-Base interactions energy: -417.990 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.001 local terms energy: -166.000145 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -572.814112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.814112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.527922 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.002 local terms energy: -156.685273 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -556.292671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.292671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.700478 (E_RNA) where: Base-Base interactions energy: -405.294 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.291 local terms energy: -151.115431 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -46.831 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: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -523.838450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.838450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.923227 (E_RNA) where: Base-Base interactions energy: -391.725 where: short stacking energy: -139.531 Base-Backbone interact. energy: 3.151 local terms energy: -136.348677 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -42.807 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: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -483.791996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.791996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.482696 (E_RNA) where: Base-Base interactions energy: -351.308 where: short stacking energy: -135.252 Base-Backbone interact. energy: 0.300 local terms energy: -134.474571 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -505.313502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.313502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.021852 (E_RNA) where: Base-Base interactions energy: -371.629 where: short stacking energy: -136.305 Base-Backbone interact. energy: 1.476 local terms energy: -139.976576 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -466.044075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.044075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.412430 (E_RNA) where: Base-Base interactions energy: -347.810 where: short stacking energy: -125.023 Base-Backbone interact. energy: 0.129 local terms energy: -120.732007 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -479.939153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.939153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.211666 (E_RNA) where: Base-Base interactions energy: -353.268 where: short stacking energy: -126.847 Base-Backbone interact. energy: -0.467 local terms energy: -127.476468 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -584.453050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.453050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.736543 (E_RNA) where: Base-Base interactions energy: -423.953 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.007 local terms energy: -160.776791 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -49.452 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: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -581.647428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.647428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.864468 (E_RNA) where: Base-Base interactions energy: -423.206 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.003 local terms energy: -158.655476 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -49.639 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: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -579.965472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.965472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.393522 (E_RNA) where: Base-Base interactions energy: -421.997 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.042 local terms energy: -158.840424 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -570.593292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.593292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.937852 (E_RNA) where: Base-Base interactions energy: -415.261 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.000 local terms energy: -155.675975 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -50.797 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: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -557.816079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.816079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.960990 (E_RNA) where: Base-Base interactions energy: -405.725 where: short stacking energy: -155.501 Base-Backbone interact. energy: -0.215 local terms energy: -152.020544 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -49.932 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: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -532.944977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.944977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.559029 (E_RNA) where: Base-Base interactions energy: -401.358 where: short stacking energy: -150.080 Base-Backbone interact. energy: 1.707 local terms energy: -133.908298 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -497.369917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.369917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.777390 (E_RNA) where: Base-Base interactions energy: -377.633 where: short stacking energy: -134.523 Base-Backbone interact. energy: 0.488 local terms energy: -124.103894 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -480.580302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.580302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.265411 (E_RNA) where: Base-Base interactions energy: -351.927 where: short stacking energy: -120.971 Base-Backbone interact. energy: 1.317 local terms energy: -130.655527 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -37.771 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: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -491.306795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.306795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.113085 (E_RNA) where: Base-Base interactions energy: -357.315 where: short stacking energy: -132.682 Base-Backbone interact. energy: 0.204 local terms energy: -136.002056 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -488.876713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.876713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.846514 (E_RNA) where: Base-Base interactions energy: -372.719 where: short stacking energy: -130.832 Base-Backbone interact. energy: -0.825 local terms energy: -118.302520 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -589.232453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.232453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465554 (E_RNA) where: Base-Base interactions energy: -435.339 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.003 local terms energy: -155.068747 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -580.823565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.823565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.950908 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.001 local terms energy: -156.058994 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -48.352 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: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -577.407828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.407828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.866408 (E_RNA) where: Base-Base interactions energy: -421.613 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.001 local terms energy: -157.088945 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -573.981980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.981980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.321331 (E_RNA) where: Base-Base interactions energy: -422.181 where: short stacking energy: -163.312 Base-Backbone interact. energy: -0.001 local terms energy: -152.139253 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.243 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: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -577.657190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.657190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.950662 (E_RNA) where: Base-Base interactions energy: -423.276 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.006 local terms energy: -154.668530 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -50.991 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: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -532.281624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.281624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.976341 (E_RNA) where: Base-Base interactions energy: -389.172 where: short stacking energy: -138.751 Base-Backbone interact. energy: 2.664 local terms energy: -146.468080 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -486.662840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.662840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.449249 (E_RNA) where: Base-Base interactions energy: -356.612 where: short stacking energy: -133.045 Base-Backbone interact. energy: 1.947 local terms energy: -137.784136 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -496.340746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.340746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.945375 (E_RNA) where: Base-Base interactions energy: -361.354 where: short stacking energy: -138.752 Base-Backbone interact. energy: 2.103 local terms energy: -138.694829 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -466.744842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.744842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.748430 (E_RNA) where: Base-Base interactions energy: -343.579 where: short stacking energy: -126.728 Base-Backbone interact. energy: -0.101 local terms energy: -127.067764 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -486.545899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.545899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.758375 (E_RNA) where: Base-Base interactions energy: -367.059 where: short stacking energy: -139.038 Base-Backbone interact. energy: -0.021 local terms energy: -120.677638 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -585.887830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.887830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.424481 (E_RNA) where: Base-Base interactions energy: -426.347 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.149 local terms energy: -159.928208 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.509 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: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -575.373772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.373772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.728856 (E_RNA) where: Base-Base interactions energy: -423.660 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.003 local terms energy: -153.122983 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -572.772862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.772862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.054702 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.006 local terms energy: -154.995719 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -585.155125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.155125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.305771 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.002 local terms energy: -165.282156 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -571.654382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.654382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.057139 (E_RNA) where: Base-Base interactions energy: -418.290 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.017 local terms energy: -153.750821 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -51.612 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: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -540.497384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.497384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.041916 (E_RNA) where: Base-Base interactions energy: -392.901 where: short stacking energy: -144.974 Base-Backbone interact. energy: 0.994 local terms energy: -149.135052 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -44.239 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: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -502.952202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.952202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.245703 (E_RNA) where: Base-Base interactions energy: -354.323 where: short stacking energy: -131.272 Base-Backbone interact. energy: -0.249 local terms energy: -151.672886 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -490.837036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.837036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.094910 (E_RNA) where: Base-Base interactions energy: -350.226 where: short stacking energy: -130.790 Base-Backbone interact. energy: 0.109 local terms energy: -142.977358 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 2.258 (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: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -496.270565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.270565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.847542 (E_RNA) where: Base-Base interactions energy: -371.448 where: short stacking energy: -133.543 Base-Backbone interact. energy: -0.114 local terms energy: -126.356648 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -487.826706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.826706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.046600 (E_RNA) where: Base-Base interactions energy: -367.590 where: short stacking energy: -134.488 Base-Backbone interact. energy: 4.723 local terms energy: -126.180313 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -593.174497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.174497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.438730 (E_RNA) where: Base-Base interactions energy: -431.202 where: short stacking energy: -168.486 Base-Backbone interact. energy: 1.416 local terms energy: -163.652429 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -48.345 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: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -570.806486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.806486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.647948 (E_RNA) where: Base-Base interactions energy: -416.830 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.012 local terms energy: -154.805974 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -574.719873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.719873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.915548 (E_RNA) where: Base-Base interactions energy: -414.105 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.004 local terms energy: -160.806050 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -47.313 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: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -573.626121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.626121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.948845 (E_RNA) where: Base-Base interactions energy: -421.017 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.001 local terms energy: -152.931187 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -575.992351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.992351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.403050 (E_RNA) where: Base-Base interactions energy: -416.919 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.003 local terms energy: -160.103886 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -535.469891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.469891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.537852 (E_RNA) where: Base-Base interactions energy: -383.046 where: short stacking energy: -141.181 Base-Backbone interact. energy: -0.188 local terms energy: -153.303841 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -521.849073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.849073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.738399 (E_RNA) where: Base-Base interactions energy: -378.761 where: short stacking energy: -138.957 Base-Backbone interact. energy: 0.884 local terms energy: -144.860515 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -484.217633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.217633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.658341 (E_RNA) where: Base-Base interactions energy: -358.207 where: short stacking energy: -122.978 Base-Backbone interact. energy: -0.635 local terms energy: -127.453362 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -461.336733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.336733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.681521 (E_RNA) where: Base-Base interactions energy: -347.717 where: short stacking energy: -128.081 Base-Backbone interact. energy: 0.089 local terms energy: -118.053148 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -476.453568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.453568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.213513 (E_RNA) where: Base-Base interactions energy: -361.676 where: short stacking energy: -127.940 Base-Backbone interact. energy: 2.824 local terms energy: -118.361701 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -35.796 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: 144 Temperature: 0.900000 Total energy: -593.023100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.023100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.302408 (E_RNA) where: Base-Base interactions energy: -428.246 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.002 local terms energy: -165.054755 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -51.230 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: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -586.693972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.693972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.245144 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.125 local terms energy: -158.465526 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -572.456098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.456098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.769136 (E_RNA) where: Base-Base interactions energy: -413.996 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.001 local terms energy: -158.772926 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -571.155215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.155215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.816068 (E_RNA) where: Base-Base interactions energy: -411.294 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.001 local terms energy: -160.520875 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -48.966 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: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -573.221404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.221404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.551825 (E_RNA) where: Base-Base interactions energy: -410.051 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.291 local terms energy: -163.209871 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -49.472 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: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -534.949373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.949373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.454985 (E_RNA) where: Base-Base interactions energy: -401.188 where: short stacking energy: -146.661 Base-Backbone interact. energy: 1.251 local terms energy: -135.517888 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -42.045 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: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -503.404109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.404109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.880120 (E_RNA) where: Base-Base interactions energy: -374.519 where: short stacking energy: -143.198 Base-Backbone interact. energy: 0.006 local terms energy: -132.368092 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -490.808779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.808779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.133098 (E_RNA) where: Base-Base interactions energy: -357.529 where: short stacking energy: -130.149 Base-Backbone interact. energy: 0.003 local terms energy: -135.607289 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -35.281 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: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -473.787307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.787307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.100276 (E_RNA) where: Base-Base interactions energy: -354.676 where: short stacking energy: -126.433 Base-Backbone interact. energy: 0.315 local terms energy: -120.738928 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -465.253681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.253681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.076248 (E_RNA) where: Base-Base interactions energy: -352.001 where: short stacking energy: -130.713 Base-Backbone interact. energy: 1.412 local terms energy: -119.057245 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -587.111551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.111551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.225390 (E_RNA) where: Base-Base interactions energy: -426.030 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.042 local terms energy: -161.152906 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -47.911 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: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -581.982720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.982720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.131929 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.003 local terms energy: -158.989121 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -49.879 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: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -580.101091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.101091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.573247 (E_RNA) where: Base-Base interactions energy: -417.948 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.001 local terms energy: -162.666170 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -577.428406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.428406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.825890 (E_RNA) where: Base-Base interactions energy: -413.234 where: short stacking energy: -165.722 Base-Backbone interact. energy: -0.000 local terms energy: -164.591246 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -564.067328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.067328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.276953 (E_RNA) where: Base-Base interactions energy: -411.433 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.003 local terms energy: -152.840883 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -531.768733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.768733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.242934 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -149.363 Base-Backbone interact. energy: 1.626 local terms energy: -134.290262 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -44.192 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: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -497.575196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.575196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.213147 (E_RNA) where: Base-Base interactions energy: -359.772 where: short stacking energy: -132.975 Base-Backbone interact. energy: -0.012 local terms energy: -139.429604 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -490.319651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.319651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.707139 (E_RNA) where: Base-Base interactions energy: -370.183 where: short stacking energy: -128.862 Base-Backbone interact. energy: 1.213 local terms energy: -121.737154 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -37.757 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: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -482.192339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.192339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.106039 (E_RNA) where: Base-Base interactions energy: -359.153 where: short stacking energy: -133.766 Base-Backbone interact. energy: -0.491 local terms energy: -124.461711 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -455.122377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.122377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.215128 (E_RNA) where: Base-Base interactions energy: -331.725 where: short stacking energy: -117.043 Base-Backbone interact. energy: -0.170 local terms energy: -128.320369 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 5.093 (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: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -585.390003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.390003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.601259 (E_RNA) where: Base-Base interactions energy: -431.441 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.004 local terms energy: -156.167943 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -581.760743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.760743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.997081 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.001 local terms energy: -155.027307 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -571.546050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.546050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.749538 (E_RNA) where: Base-Base interactions energy: -410.021 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.045 local terms energy: -161.683717 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -50.948 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: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -571.694903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.694903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.015871 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.007 local terms energy: -164.451569 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -49.332 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: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -559.090331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.090331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.202493 (E_RNA) where: Base-Base interactions energy: -406.815 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.003 local terms energy: -152.383945 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -47.847 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: 146 Temperature: 1.150000 Total energy: -533.878961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.878961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.248660 (E_RNA) where: Base-Base interactions energy: -406.252 where: short stacking energy: -153.296 Base-Backbone interact. energy: 0.895 local terms energy: -128.891608 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -521.520197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.520197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.942833 (E_RNA) where: Base-Base interactions energy: -383.421 where: short stacking energy: -143.198 Base-Backbone interact. energy: -0.173 local terms energy: -138.349239 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -40.102 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: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -492.143333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.143333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.227445 (E_RNA) where: Base-Base interactions energy: -359.967 where: short stacking energy: -128.399 Base-Backbone interact. energy: -0.060 local terms energy: -135.196065 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -466.149047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.149047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.171342 (E_RNA) where: Base-Base interactions energy: -349.235 where: short stacking energy: -129.460 Base-Backbone interact. energy: -0.230 local terms energy: -121.706358 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -469.046792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.046792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.521917 (E_RNA) where: Base-Base interactions energy: -345.289 where: short stacking energy: -128.943 Base-Backbone interact. energy: -0.362 local terms energy: -124.871015 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -40.999 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: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -592.068239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.068239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.160850 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.005 local terms energy: -164.628825 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -50.463 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: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -570.132905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.132905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.513627 (E_RNA) where: Base-Base interactions energy: -416.498 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.003 local terms energy: -155.870079 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -576.879554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.879554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.983621 (E_RNA) where: Base-Base interactions energy: -424.262 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.001 local terms energy: -152.721279 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -50.013 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: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -568.823512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.823512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.193893 (E_RNA) where: Base-Base interactions energy: -420.971 where: short stacking energy: -160.229 Base-Backbone interact. energy: 1.790 local terms energy: -150.012904 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -51.750 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: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -560.734432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.734432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.330972 (E_RNA) where: Base-Base interactions energy: -413.302 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.035 local terms energy: -147.994199 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -49.428 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: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -525.032348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.032348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.739984 (E_RNA) where: Base-Base interactions energy: -379.324 where: short stacking energy: -142.001 Base-Backbone interact. energy: -0.088 local terms energy: -146.328221 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -513.427717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.427717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.852360 (E_RNA) where: Base-Base interactions energy: -377.549 where: short stacking energy: -136.471 Base-Backbone interact. energy: -0.625 local terms energy: -135.678246 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -39.164 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: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -475.318273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.318273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.457565 (E_RNA) where: Base-Base interactions energy: -349.162 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.168 local terms energy: -129.128067 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -34.878 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: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -479.241084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.241084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.537758 (E_RNA) where: Base-Base interactions energy: -358.954 where: short stacking energy: -132.726 Base-Backbone interact. energy: -0.064 local terms energy: -124.517487 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -450.857981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.857981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.879597 (E_RNA) where: Base-Base interactions energy: -333.109 where: short stacking energy: -122.712 Base-Backbone interact. energy: 3.306 local terms energy: -125.076643 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -587.235015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.235015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.473764 (E_RNA) where: Base-Base interactions energy: -423.687 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.001 local terms energy: -163.786202 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -50.669 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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -585.934532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.934532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.043676 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.001 local terms energy: -164.328492 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -49.024 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: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -574.352078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.352078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.765346 (E_RNA) where: Base-Base interactions energy: -416.576 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.049 local terms energy: -158.140298 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -49.599 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: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -563.914453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.914453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.299344 (E_RNA) where: Base-Base interactions energy: -405.183 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.414 local terms energy: -158.701884 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -49.380 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: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -557.904646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.904646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.011756 (E_RNA) where: Base-Base interactions energy: -412.126 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.043 local terms energy: -146.060977 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -544.802477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.802477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.823155 (E_RNA) where: Base-Base interactions energy: -401.710 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.015 local terms energy: -144.097950 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -527.489750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.489750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.111421 (E_RNA) where: Base-Base interactions energy: -395.540 where: short stacking energy: -146.155 Base-Backbone interact. energy: 2.334 local terms energy: -134.905289 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -504.440621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.440621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.590226 (E_RNA) where: Base-Base interactions energy: -379.830 where: short stacking energy: -145.719 Base-Backbone interact. energy: 6.746 local terms energy: -132.506125 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -38.412 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: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -479.193798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.193798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.521946 (E_RNA) where: Base-Base interactions energy: -363.213 where: short stacking energy: -125.972 Base-Backbone interact. energy: -0.274 local terms energy: -118.035008 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -458.223238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.223238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.610116 (E_RNA) where: Base-Base interactions energy: -341.084 where: short stacking energy: -126.983 Base-Backbone interact. energy: 0.496 local terms energy: -123.021412 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -589.240834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.240834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.364980 (E_RNA) where: Base-Base interactions energy: -422.254 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.002 local terms energy: -167.109765 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -50.635 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: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -575.212083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.212083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.291906 (E_RNA) where: Base-Base interactions energy: -409.652 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.002 local terms energy: -166.461206 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -582.537576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.537576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.836276 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.006 local terms energy: -159.420663 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -562.746176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.746176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.300028 (E_RNA) where: Base-Base interactions energy: -418.648 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.157 local terms energy: -144.494735 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.633 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: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -564.470966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.470966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.779270 (E_RNA) where: Base-Base interactions energy: -410.671 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.009 local terms energy: -154.098984 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -51.049 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: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -543.006675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.006675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.159663 (E_RNA) where: Base-Base interactions energy: -393.082 where: short stacking energy: -142.998 Base-Backbone interact. energy: 0.266 local terms energy: -151.343165 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -530.637136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.637136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.007697 (E_RNA) where: Base-Base interactions energy: -392.902 where: short stacking energy: -146.449 Base-Backbone interact. energy: 0.984 local terms energy: -139.090262 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -502.130926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.130926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.956395 (E_RNA) where: Base-Base interactions energy: -374.494 where: short stacking energy: -139.015 Base-Backbone interact. energy: -0.276 local terms energy: -129.186423 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -462.065906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.065906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.366962 (E_RNA) where: Base-Base interactions energy: -330.430 where: short stacking energy: -122.842 Base-Backbone interact. energy: -0.199 local terms energy: -134.737922 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -467.407213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.407213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.462759 (E_RNA) where: Base-Base interactions energy: -344.120 where: short stacking energy: -127.097 Base-Backbone interact. energy: 1.182 local terms energy: -126.523910 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -591.512344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.512344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.838836 (E_RNA) where: Base-Base interactions energy: -425.267 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.001 local terms energy: -169.032098 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.460 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -594.640641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.640641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.013551 (E_RNA) where: Base-Base interactions energy: -429.896 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.000 local terms energy: -165.117218 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -49.190 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: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -589.787356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.787356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.943809 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.309 local terms energy: -161.460944 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -49.424 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: 150 Temperature: 1.050000 Total energy: -570.553220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.553220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.969673 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.001 local terms energy: -153.795053 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -51.760 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: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -567.251679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.251679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.588369 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.004 local terms energy: -147.208654 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -49.493 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: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -534.939642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.939642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.798478 (E_RNA) where: Base-Base interactions energy: -398.360 where: short stacking energy: -151.360 Base-Backbone interact. energy: 0.663 local terms energy: -138.102218 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -40.887 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: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -516.537694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.537694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.231792 (E_RNA) where: Base-Base interactions energy: -376.486 where: short stacking energy: -135.832 Base-Backbone interact. energy: -0.209 local terms energy: -140.536372 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -38.862 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: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -499.243136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.243136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.746135 (E_RNA) where: Base-Base interactions energy: -376.568 where: short stacking energy: -141.492 Base-Backbone interact. energy: 2.304 local terms energy: -126.656392 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -485.392788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.392788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.480360 (E_RNA) where: Base-Base interactions energy: -354.393 where: short stacking energy: -130.595 Base-Backbone interact. energy: -0.260 local terms energy: -133.119538 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 2.088 (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: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -450.351632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.351632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.996506 (E_RNA) where: Base-Base interactions energy: -326.583 where: short stacking energy: -126.722 Base-Backbone interact. energy: -0.294 local terms energy: -131.119559 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 7.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -597.070243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.070243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.161356 (E_RNA) where: Base-Base interactions energy: -436.826 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.001 local terms energy: -161.051579 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -587.838228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.838228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.221410 (E_RNA) where: Base-Base interactions energy: -421.468 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.041 local terms energy: -166.712586 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -52.142 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: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -587.378864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.378864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770605 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.001 local terms energy: -166.286807 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -561.007849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.007849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.305546 (E_RNA) where: Base-Base interactions energy: -412.393 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.287 local terms energy: -148.625488 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -48.924 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: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -567.813239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.813239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.926110 (E_RNA) where: Base-Base interactions energy: -410.673 where: short stacking energy: -154.773 Base-Backbone interact. energy: -0.123 local terms energy: -157.129931 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -532.295879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.295879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.701882 (E_RNA) where: Base-Base interactions energy: -388.063 where: short stacking energy: -144.824 Base-Backbone interact. energy: 0.361 local terms energy: -145.000560 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -510.872412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.872412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.512857 (E_RNA) where: Base-Base interactions energy: -383.311 where: short stacking energy: -139.976 Base-Backbone interact. energy: 0.299 local terms energy: -128.501275 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -38.341 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: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -472.585093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.585093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.497212 (E_RNA) where: Base-Base interactions energy: -359.101 where: short stacking energy: -125.450 Base-Backbone interact. energy: -0.021 local terms energy: -118.159801 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.784 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -503.353446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.353446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.961423 (E_RNA) where: Base-Base interactions energy: -372.360 where: short stacking energy: -131.475 Base-Backbone interact. energy: -0.072 local terms energy: -131.562773 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -477.407728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.407728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.556003 (E_RNA) where: Base-Base interactions energy: -357.454 where: short stacking energy: -134.215 Base-Backbone interact. energy: 1.747 local terms energy: -122.848556 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -595.702167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.702167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.927718 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.003 local terms energy: -163.901607 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -577.975958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.975958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.355569 (E_RNA) where: Base-Base interactions energy: -414.339 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.123 local terms energy: -164.930259 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -583.860676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.860676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.190127 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.002 local terms energy: -163.574051 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -574.038810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.038810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.251809 (E_RNA) where: Base-Base interactions energy: -419.976 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.002 local terms energy: -154.273846 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -49.163 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: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -563.567336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.567336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.862061 (E_RNA) where: Base-Base interactions energy: -414.683 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.150 local terms energy: -149.029540 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -47.606 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: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -541.061103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.061103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.500361 (E_RNA) where: Base-Base interactions energy: -390.301 where: short stacking energy: -148.853 Base-Backbone interact. energy: -0.211 local terms energy: -150.988485 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -42.764 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: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -519.365879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.365879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.793728 (E_RNA) where: Base-Base interactions energy: -378.692 where: short stacking energy: -132.700 Base-Backbone interact. energy: -0.297 local terms energy: -142.804893 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -43.441 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: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -492.647450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.647450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.512664 (E_RNA) where: Base-Base interactions energy: -362.258 where: short stacking energy: -134.606 Base-Backbone interact. energy: 0.762 local terms energy: -133.216746 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -474.784602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.784602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.901370 (E_RNA) where: Base-Base interactions energy: -356.190 where: short stacking energy: -124.786 Base-Backbone interact. energy: 2.936 local terms energy: -123.595921 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -462.819614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.819614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.499232 (E_RNA) where: Base-Base interactions energy: -349.606 where: short stacking energy: -135.513 Base-Backbone interact. energy: -0.298 local terms energy: -114.595740 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -600.416067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.416067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.490948 (E_RNA) where: Base-Base interactions energy: -422.114 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.003 local terms energy: -178.373302 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -50.923 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: 153 Temperature: 0.950000 Total energy: -581.809268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.809268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.898513 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -159.363 Base-Backbone interact. energy: 0.115 local terms energy: -158.839509 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -51.118 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: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -577.000878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.000878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.338868 (E_RNA) where: Base-Base interactions energy: -420.484 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.001 local terms energy: -156.854075 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -51.297 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: 153 Temperature: 1.050000 Total energy: -567.737372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.737372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.367770 (E_RNA) where: Base-Base interactions energy: -410.278 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.009 local terms energy: -158.081062 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -48.512 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: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -563.446674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.446674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.556229 (E_RNA) where: Base-Base interactions energy: -411.309 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.156 local terms energy: -152.091379 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -530.276773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.276773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.248559 (E_RNA) where: Base-Base interactions energy: -388.186 where: short stacking energy: -141.978 Base-Backbone interact. energy: 1.119 local terms energy: -144.180943 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -41.828 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: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -526.803075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.803075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.764587 (E_RNA) where: Base-Base interactions energy: -396.189 where: short stacking energy: -147.030 Base-Backbone interact. energy: -0.324 local terms energy: -131.251342 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -488.760866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.760866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.329867 (E_RNA) where: Base-Base interactions energy: -371.039 where: short stacking energy: -136.569 Base-Backbone interact. energy: 3.641 local terms energy: -121.932337 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -37.267 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: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -498.537278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.537278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.040681 (E_RNA) where: Base-Base interactions energy: -377.019 where: short stacking energy: -141.730 Base-Backbone interact. energy: 0.350 local terms energy: -122.372006 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -34.799 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: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -430.370204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.370204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.023281 (E_RNA) where: Base-Base interactions energy: -334.488 where: short stacking energy: -113.597 Base-Backbone interact. energy: -0.351 local terms energy: -98.184271 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -592.078955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.078955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.466548 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.005 local terms energy: -172.326084 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -49.829 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: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -586.457829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.457829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.701873 (E_RNA) where: Base-Base interactions energy: -428.087 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.001 local terms energy: -158.613820 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -51.312 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: 154 Temperature: 1.000000 Total energy: -581.435871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.435871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773977 (E_RNA) where: Base-Base interactions energy: -410.624 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.002 local terms energy: -171.148507 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.607 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: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -581.599986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.599986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.728981 (E_RNA) where: Base-Base interactions energy: -420.837 where: short stacking energy: -157.374 Base-Backbone interact. energy: -0.158 local terms energy: -161.159714 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -561.048131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.048131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.484914 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -154.192 Base-Backbone interact. energy: -0.004 local terms energy: -158.084875 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -47.134 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: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -537.147325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.147325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.029080 (E_RNA) where: Base-Base interactions energy: -397.711 where: short stacking energy: -144.391 Base-Backbone interact. energy: 0.927 local terms energy: -141.245209 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -39.934 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: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -531.225835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.225835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.111450 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.095 local terms energy: -134.471628 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -495.610601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.610601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.267011 (E_RNA) where: Base-Base interactions energy: -365.541 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.464 local terms energy: -132.261906 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -487.510556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.510556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.267343 (E_RNA) where: Base-Base interactions energy: -348.340 where: short stacking energy: -126.492 Base-Backbone interact. energy: 2.718 local terms energy: -144.833480 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -458.465943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.465943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.586999 (E_RNA) where: Base-Base interactions energy: -338.985 where: short stacking energy: -119.764 Base-Backbone interact. energy: 1.033 local terms energy: -123.635236 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -595.228773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.228773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.378899 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -170.639 Base-Backbone interact. energy: -0.031 local terms energy: -167.308011 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -51.985 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: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -594.286874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.286874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.895105 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.001 local terms energy: -163.081823 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.129 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: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -586.226960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.226960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.595795 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.416 local terms energy: -170.025461 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -48.303 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: 155 Temperature: 1.050000 Total energy: -569.827009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.827009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.165718 (E_RNA) where: Base-Base interactions energy: -417.275 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.002 local terms energy: -152.889092 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.956 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: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -553.327318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.327318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.679737 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.008 local terms energy: -145.400670 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -46.232 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: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -532.571102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.571102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.891537 (E_RNA) where: Base-Base interactions energy: -392.989 where: short stacking energy: -146.258 Base-Backbone interact. energy: 2.131 local terms energy: -142.033407 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -41.140 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: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -521.747807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.747807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.387492 (E_RNA) where: Base-Base interactions energy: -390.462 where: short stacking energy: -144.974 Base-Backbone interact. energy: 1.866 local terms energy: -133.790986 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -42.050 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: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -498.578708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.578708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.299927 (E_RNA) where: Base-Base interactions energy: -378.080 where: short stacking energy: -143.670 Base-Backbone interact. energy: 0.208 local terms energy: -123.427408 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 2.721 (S_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: 155 Temperature: 1.300000 Total energy: -490.488997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.488997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.699392 (E_RNA) where: Base-Base interactions energy: -366.804 where: short stacking energy: -135.159 Base-Backbone interact. energy: 0.422 local terms energy: -125.317773 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -37.851 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: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -474.861808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.861808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.141134 (E_RNA) where: Base-Base interactions energy: -352.822 where: short stacking energy: -124.004 Base-Backbone interact. energy: 1.145 local terms energy: -127.464213 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 4.279 (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: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -604.571948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.571948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.790306 (E_RNA) where: Base-Base interactions energy: -425.854 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.004 local terms energy: -178.932248 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -52.242 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: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -589.425731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.425731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.451703 (E_RNA) where: Base-Base interactions energy: -416.400 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.045 local terms energy: -173.007605 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -580.763938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.763938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.936532 (E_RNA) where: Base-Base interactions energy: -427.328 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.002 local terms energy: -153.606307 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -49.076 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: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -575.093798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.093798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.627881 (E_RNA) where: Base-Base interactions energy: -416.139 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.010 local terms energy: -159.478530 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -52.105 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: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -537.552344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.552344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.980826 (E_RNA) where: Base-Base interactions energy: -394.480 where: short stacking energy: -142.566 Base-Backbone interact. energy: -0.207 local terms energy: -143.293488 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -554.208387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.208387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.656653 (E_RNA) where: Base-Base interactions energy: -409.921 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.001 local terms energy: -144.733838 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -495.466594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.466594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.417875 (E_RNA) where: Base-Base interactions energy: -365.227 where: short stacking energy: -135.338 Base-Backbone interact. energy: -0.456 local terms energy: -130.735183 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -505.484175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.484175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.997349 (E_RNA) where: Base-Base interactions energy: -363.415 where: short stacking energy: -133.055 Base-Backbone interact. energy: 0.404 local terms energy: -142.986485 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -448.687362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.687362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.765670 (E_RNA) where: Base-Base interactions energy: -338.978 where: short stacking energy: -121.325 Base-Backbone interact. energy: 2.114 local terms energy: -116.901423 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -474.483392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.483392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.628741 (E_RNA) where: Base-Base interactions energy: -345.295 where: short stacking energy: -124.567 Base-Backbone interact. energy: 2.019 local terms energy: -133.353198 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -34.243 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: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -594.439763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.439763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.731693 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.009 local terms energy: -169.261544 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -583.446932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.446932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.735892 (E_RNA) where: Base-Base interactions energy: -424.261 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.240 local terms energy: -159.234887 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -577.279535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.279535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.734021 (E_RNA) where: Base-Base interactions energy: -412.495 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.124 local terms energy: -165.114890 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -576.320174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.320174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.516060 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.580 local terms energy: -163.873938 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.168 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: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -537.909154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.909154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.075347 (E_RNA) where: Base-Base interactions energy: -396.477 where: short stacking energy: -145.909 Base-Backbone interact. energy: -0.286 local terms energy: -141.312844 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -41.661 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: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -505.416188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.416188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.940405 (E_RNA) where: Base-Base interactions energy: -378.211 where: short stacking energy: -138.275 Base-Backbone interact. energy: 1.498 local terms energy: -132.226976 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -543.529797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.529797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.891533 (E_RNA) where: Base-Base interactions energy: -394.347 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.412 local terms energy: -149.131927 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -47.649 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: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -514.039646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.039646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.644448 (E_RNA) where: Base-Base interactions energy: -377.165 where: short stacking energy: -142.450 Base-Backbone interact. energy: 0.199 local terms energy: -137.678829 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -39.893 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: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -486.318259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.318259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.732481 (E_RNA) where: Base-Base interactions energy: -364.467 where: short stacking energy: -130.864 Base-Backbone interact. energy: -0.154 local terms energy: -123.112037 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -458.707419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.707419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.961497 (E_RNA) where: Base-Base interactions energy: -358.125 where: short stacking energy: -131.277 Base-Backbone interact. energy: 2.522 local terms energy: -104.358114 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -594.104078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.104078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.194726 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.007 local terms energy: -166.567521 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -52.122 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: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -589.997158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.997158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.055584 (E_RNA) where: Base-Base interactions energy: -421.278 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.001 local terms energy: -168.777174 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -51.715 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: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -581.006614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.006614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.219473 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.006 local terms energy: -154.783594 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -51.685 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: 158 Temperature: 1.050000 Total energy: -577.193653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.193653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.242188 (E_RNA) where: Base-Base interactions energy: -413.364 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.001 local terms energy: -163.877542 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -49.771 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: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -545.348210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.348210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.677930 (E_RNA) where: Base-Base interactions energy: -401.385 where: short stacking energy: -144.903 Base-Backbone interact. energy: 0.141 local terms energy: -144.434180 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -41.277 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: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -512.891628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.891628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.694480 (E_RNA) where: Base-Base interactions energy: -380.649 where: short stacking energy: -137.431 Base-Backbone interact. energy: -0.705 local terms energy: -132.341174 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -36.947 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: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -502.024352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.024352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.605659 (E_RNA) where: Base-Base interactions energy: -376.507 where: short stacking energy: -134.130 Base-Backbone interact. energy: 5.373 local terms energy: -131.471858 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -39.455 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: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -546.654239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.654239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.014362 (E_RNA) where: Base-Base interactions energy: -404.173 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.001 local terms energy: -142.840503 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -467.045813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.045813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.048380 (E_RNA) where: Base-Base interactions energy: -350.656 where: short stacking energy: -132.833 Base-Backbone interact. energy: 0.460 local terms energy: -119.852715 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -432.097854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.097854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.347313 (E_RNA) where: Base-Base interactions energy: -305.152 where: short stacking energy: -107.998 Base-Backbone interact. energy: -0.078 local terms energy: -130.550609 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -590.235367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.235367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.588212 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.003 local terms energy: -166.029810 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -594.071475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.071475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.595858 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.004 local terms energy: -161.904519 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -586.294477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.294477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.341694 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.003 local terms energy: -162.658235 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -48.538 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: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -580.433985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.433985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.702108 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.001 local terms energy: -155.973131 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -538.757039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.757039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.136840 (E_RNA) where: Base-Base interactions energy: -394.975 where: short stacking energy: -150.691 Base-Backbone interact. energy: 0.830 local terms energy: -144.991916 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -505.961118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.961118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.530577 (E_RNA) where: Base-Base interactions energy: -371.546 where: short stacking energy: -139.621 Base-Backbone interact. energy: 1.019 local terms energy: -136.003648 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -41.100 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: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -516.767850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.767850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.915040 (E_RNA) where: Base-Base interactions energy: -374.364 where: short stacking energy: -134.687 Base-Backbone interact. energy: 4.175 local terms energy: -151.725433 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -533.446931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.446931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.939533 (E_RNA) where: Base-Base interactions energy: -400.112 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.160 local terms energy: -133.667642 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -48.004 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: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -471.799157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.799157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.155750 (E_RNA) where: Base-Base interactions energy: -343.225 where: short stacking energy: -130.514 Base-Backbone interact. energy: 0.026 local terms energy: -131.956457 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -447.109222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.109222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.846553 (E_RNA) where: Base-Base interactions energy: -332.345 where: short stacking energy: -114.352 Base-Backbone interact. energy: 0.929 local terms energy: -118.538582 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -596.709284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.709284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985084 (E_RNA) where: Base-Base interactions energy: -425.458 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.001 local terms energy: -171.525884 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -51.649 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: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -586.922503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.922503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.647045 (E_RNA) where: Base-Base interactions energy: -425.660 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.002 local terms energy: -161.984872 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -580.476835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.476835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.725060 (E_RNA) where: Base-Base interactions energy: -415.821 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.245 local terms energy: -164.658959 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -51.867 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: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -579.552661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.552661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.774896 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.002 local terms energy: -162.810768 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -50.623 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: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -540.869979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.869979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.268272 (E_RNA) where: Base-Base interactions energy: -403.317 where: short stacking energy: -148.948 Base-Backbone interact. energy: -0.163 local terms energy: -137.788096 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -41.454 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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -503.968176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.968176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.480676 (E_RNA) where: Base-Base interactions energy: -368.452 where: short stacking energy: -136.307 Base-Backbone interact. energy: -0.031 local terms energy: -135.998111 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -41.495 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: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -556.930916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.930916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.254162 (E_RNA) where: Base-Base interactions energy: -406.528 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.001 local terms energy: -150.725332 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -49.963 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: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -504.960808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.960808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.792844 (E_RNA) where: Base-Base interactions energy: -384.964 where: short stacking energy: -140.701 Base-Backbone interact. energy: -0.750 local terms energy: -124.078738 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 4.832 (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: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -472.611657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.611657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.234841 (E_RNA) where: Base-Base interactions energy: -345.322 where: short stacking energy: -122.810 Base-Backbone interact. energy: 0.134 local terms energy: -129.047380 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -422.970430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.970430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.802002 (E_RNA) where: Base-Base interactions energy: -313.196 where: short stacking energy: -114.503 Base-Backbone interact. energy: 4.673 local terms energy: -125.405398 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 7.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -591.414617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.414617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.615931 (E_RNA) where: Base-Base interactions energy: -420.715 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.001 local terms energy: -170.899795 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -52.877 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: 161 Temperature: 0.950000 Total energy: -592.474085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.474085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.511401 (E_RNA) where: Base-Base interactions energy: -423.586 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.054 local terms energy: -168.871391 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -52.302 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: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -575.822265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.822265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.040443 (E_RNA) where: Base-Base interactions energy: -415.907 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.001 local terms energy: -160.132297 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -51.564 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: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -582.480707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.480707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.918870 (E_RNA) where: Base-Base interactions energy: -420.310 where: short stacking energy: -164.322 Base-Backbone interact. energy: -0.282 local terms energy: -162.326455 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -51.488 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: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -534.283986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.283986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.616264 (E_RNA) where: Base-Base interactions energy: -394.601 where: short stacking energy: -145.834 Base-Backbone interact. energy: 0.757 local terms energy: -140.772266 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -563.817345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.817345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.998783 (E_RNA) where: Base-Base interactions energy: -411.923 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.157 local terms energy: -152.137143 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -504.867250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.867250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.577167 (E_RNA) where: Base-Base interactions energy: -374.879 where: short stacking energy: -137.834 Base-Backbone interact. energy: -0.019 local terms energy: -130.679170 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -37.980 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: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -506.882886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.882886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.259024 (E_RNA) where: Base-Base interactions energy: -382.040 where: short stacking energy: -138.333 Base-Backbone interact. energy: 2.133 local terms energy: -130.352273 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 3.376 (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: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -473.167347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.167347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.916386 (E_RNA) where: Base-Base interactions energy: -350.494 where: short stacking energy: -132.130 Base-Backbone interact. energy: 0.726 local terms energy: -125.148243 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -410.620928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.620928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.698290 (E_RNA) where: Base-Base interactions energy: -285.442 where: short stacking energy: -99.265 Base-Backbone interact. energy: -0.526 local terms energy: -133.730312 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 9.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -591.133074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.133074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.238880 (E_RNA) where: Base-Base interactions energy: -421.331 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.292 local terms energy: -169.616059 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -50.597 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: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -589.001033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.001033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.079799 (E_RNA) where: Base-Base interactions energy: -427.220 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.908 local terms energy: -160.951818 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -50.471 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -579.627383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.627383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815776 (E_RNA) where: Base-Base interactions energy: -422.804 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.001 local terms energy: -157.010756 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -49.276 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: 162 Temperature: 1.050000 Total energy: -576.578281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.578281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.771399 (E_RNA) where: Base-Base interactions energy: -413.399 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.008 local terms energy: -163.364608 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -51.422 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: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -564.314629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.314629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.421560 (E_RNA) where: Base-Base interactions energy: -419.738 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.003 local terms energy: -144.679989 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -51.066 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: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -535.653744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.653744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.000558 (E_RNA) where: Base-Base interactions energy: -397.118 where: short stacking energy: -145.786 Base-Backbone interact. energy: 0.635 local terms energy: -139.517577 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -509.763490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.763490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.809406 (E_RNA) where: Base-Base interactions energy: -384.952 where: short stacking energy: -138.198 Base-Backbone interact. energy: 0.617 local terms energy: -126.475252 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -39.360 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: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -497.479887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.479887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.804290 (E_RNA) where: Base-Base interactions energy: -362.672 where: short stacking energy: -134.974 Base-Backbone interact. energy: 0.887 local terms energy: -136.019216 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -40.261 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: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -475.303419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.303419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.019940 (E_RNA) where: Base-Base interactions energy: -354.579 where: short stacking energy: -130.270 Base-Backbone interact. energy: 2.236 local terms energy: -123.676051 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -447.146006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.146006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.361793 (E_RNA) where: Base-Base interactions energy: -335.318 where: short stacking energy: -105.433 Base-Backbone interact. energy: 0.309 local terms energy: -115.392720 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -594.401745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.401745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.653988 (E_RNA) where: Base-Base interactions energy: -424.820 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.010 local terms energy: -169.824134 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -52.372 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: 163 Temperature: 0.950000 Total energy: -581.979571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.979571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.383314 (E_RNA) where: Base-Base interactions energy: -423.170 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.001 local terms energy: -159.212808 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -581.742721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.742721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.377597 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.001 local terms energy: -160.407979 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.445 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: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -575.444572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.444572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.554044 (E_RNA) where: Base-Base interactions energy: -412.781 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.003 local terms energy: -163.335026 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -569.734952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.734952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.205354 (E_RNA) where: Base-Base interactions energy: -413.621 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.002 local terms energy: -156.582610 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -48.992 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: 163 Temperature: 1.150000 Total energy: -517.053528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.053528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.259062 (E_RNA) where: Base-Base interactions energy: -379.902 where: short stacking energy: -142.711 Base-Backbone interact. energy: -0.867 local terms energy: -144.513630 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -510.788275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.788275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.357629 (E_RNA) where: Base-Base interactions energy: -392.717 where: short stacking energy: -144.310 Base-Backbone interact. energy: 5.711 local terms energy: -124.352109 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -39.483 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: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -499.703283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.703283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.484671 (E_RNA) where: Base-Base interactions energy: -368.138 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.012 local terms energy: -132.334690 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -37.437 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: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -486.285335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.285335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.447628 (E_RNA) where: Base-Base interactions energy: -358.909 where: short stacking energy: -137.409 Base-Backbone interact. energy: -0.115 local terms energy: -128.423748 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -468.767103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.767103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.729556 (E_RNA) where: Base-Base interactions energy: -350.700 where: short stacking energy: -133.801 Base-Backbone interact. energy: -0.294 local terms energy: -119.510739 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -595.366779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.366779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.723040 (E_RNA) where: Base-Base interactions energy: -425.309 where: short stacking energy: -164.526 Base-Backbone interact. energy: 1.758 local terms energy: -172.275331 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -588.237786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.237786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.532157 (E_RNA) where: Base-Base interactions energy: -421.788 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.007 local terms energy: -166.736954 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -52.977 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: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -580.927235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.927235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.155390 (E_RNA) where: Base-Base interactions energy: -420.474 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.044 local terms energy: -161.169775 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -580.584114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.584114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.081963 (E_RNA) where: Base-Base interactions energy: -422.024 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.001 local terms energy: -159.056632 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.975 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: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -571.627981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.627981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.930331 (E_RNA) where: Base-Base interactions energy: -414.871 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.002 local terms energy: -157.057197 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -49.499 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: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -528.208044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.208044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.168372 (E_RNA) where: Base-Base interactions energy: -391.325 where: short stacking energy: -146.045 Base-Backbone interact. energy: -0.219 local terms energy: -137.624291 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -41.960 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: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -503.690537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.690537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.066601 (E_RNA) where: Base-Base interactions energy: -369.333 where: short stacking energy: -127.204 Base-Backbone interact. energy: -0.682 local terms energy: -134.052021 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -37.993 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: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -513.499662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.499662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.213359 (E_RNA) where: Base-Base interactions energy: -388.207 where: short stacking energy: -147.926 Base-Backbone interact. energy: 1.495 local terms energy: -127.501118 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -43.687 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: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -477.396567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.396567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.283769 (E_RNA) where: Base-Base interactions energy: -357.579 where: short stacking energy: -139.661 Base-Backbone interact. energy: -0.905 local terms energy: -122.799528 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -474.112981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.112981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.612149 (E_RNA) where: Base-Base interactions energy: -355.220 where: short stacking energy: -128.121 Base-Backbone interact. energy: -0.615 local terms energy: -118.776276 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -33.052 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: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -588.992706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.992706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.150840 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.001 local terms energy: -158.865102 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -50.549 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: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -586.511424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.511424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.881100 (E_RNA) where: Base-Base interactions energy: -420.037 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.001 local terms energy: -166.843376 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -51.828 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: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -576.625182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.625182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.062823 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.003 local terms energy: -155.716925 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -50.536 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: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -563.394601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.394601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.762632 (E_RNA) where: Base-Base interactions energy: -407.410 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.026 local terms energy: -156.327000 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -49.507 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: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -573.520461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.520461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.882686 (E_RNA) where: Base-Base interactions energy: -408.298 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.238 local terms energy: -165.346431 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -47.877 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: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -526.508587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.508587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.999481 (E_RNA) where: Base-Base interactions energy: -386.090 where: short stacking energy: -141.727 Base-Backbone interact. energy: -0.190 local terms energy: -140.853332 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -507.254270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.254270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.940752 (E_RNA) where: Base-Base interactions energy: -383.407 where: short stacking energy: -145.442 Base-Backbone interact. energy: 1.152 local terms energy: -125.685506 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -38.794 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: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -512.498508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.498508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.976016 (E_RNA) where: Base-Base interactions energy: -384.635 where: short stacking energy: -140.298 Base-Backbone interact. energy: 2.333 local terms energy: -130.673215 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -43.574 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: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -470.236780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.236780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.284950 (E_RNA) where: Base-Base interactions energy: -357.579 where: short stacking energy: -139.503 Base-Backbone interact. energy: -0.086 local terms energy: -116.620646 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -473.132597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.132597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.308568 (E_RNA) where: Base-Base interactions energy: -351.572 where: short stacking energy: -121.846 Base-Backbone interact. energy: 5.244 local terms energy: -127.980710 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -593.320781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.320781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.270209 (E_RNA) where: Base-Base interactions energy: -428.142 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.243 local terms energy: -165.884936 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -51.686 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: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -586.916173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.916173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.380591 (E_RNA) where: Base-Base interactions energy: -424.719 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.001 local terms energy: -162.694135 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -583.667787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.667787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.404936 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -164.851 Base-Backbone interact. energy: 1.277 local terms energy: -166.792650 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -571.595777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.595777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.774821 (E_RNA) where: Base-Base interactions energy: -405.642 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.003 local terms energy: -166.129068 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.161 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: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -532.258841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.258841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.570369 (E_RNA) where: Base-Base interactions energy: -393.208 where: short stacking energy: -142.351 Base-Backbone interact. energy: 1.055 local terms energy: -141.275331 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -570.013480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.013480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.336344 (E_RNA) where: Base-Base interactions energy: -417.288 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.000 local terms energy: -153.047858 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -48.604 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: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -537.499391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.499391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.580829 (E_RNA) where: Base-Base interactions energy: -388.960 where: short stacking energy: -146.388 Base-Backbone interact. energy: 1.398 local terms energy: -151.019151 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -44.540 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: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -503.408550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.408550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.920067 (E_RNA) where: Base-Base interactions energy: -372.836 where: short stacking energy: -138.189 Base-Backbone interact. energy: 1.143 local terms energy: -132.227381 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -35.675 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: 166 Temperature: 1.300000 Total energy: -466.362080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.362080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.173636 (E_RNA) where: Base-Base interactions energy: -357.896 where: short stacking energy: -130.184 Base-Backbone interact. energy: 0.456 local terms energy: -110.733105 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -480.367198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.367198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.358696 (E_RNA) where: Base-Base interactions energy: -354.367 where: short stacking energy: -128.068 Base-Backbone interact. energy: -0.072 local terms energy: -127.919346 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -594.480303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.480303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.724098 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.015 local terms energy: -169.212177 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -51.677 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: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -597.870380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.870380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.221022 (E_RNA) where: Base-Base interactions energy: -425.371 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.001 local terms energy: -172.848957 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -52.281 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: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -581.886526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.886526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.077216 (E_RNA) where: Base-Base interactions energy: -426.007 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.007 local terms energy: -156.063475 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -49.441 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: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -573.122812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.122812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.325268 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.001 local terms energy: -154.479721 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -49.132 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: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -543.240391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.240391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.402072 (E_RNA) where: Base-Base interactions energy: -398.087 where: short stacking energy: -147.592 Base-Backbone interact. energy: -0.664 local terms energy: -144.651455 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -41.643 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: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -562.157044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.157044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.495840 (E_RNA) where: Base-Base interactions energy: -408.391 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.160 local terms energy: -154.406714 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -532.239405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.239405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.621086 (E_RNA) where: Base-Base interactions energy: -392.599 where: short stacking energy: -146.860 Base-Backbone interact. energy: -0.172 local terms energy: -139.850185 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -45.721 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: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -512.233963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.233963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.027152 (E_RNA) where: Base-Base interactions energy: -380.709 where: short stacking energy: -135.029 Base-Backbone interact. energy: 1.899 local terms energy: -134.217507 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -484.359095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.359095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.909014 (E_RNA) where: Base-Base interactions energy: -347.211 where: short stacking energy: -133.814 Base-Backbone interact. energy: -0.477 local terms energy: -143.221417 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 6.550 (S_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: 167 Temperature: 1.350000 Total energy: -462.029294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.029294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.973724 (E_RNA) where: Base-Base interactions energy: -341.215 where: short stacking energy: -128.650 Base-Backbone interact. energy: -0.125 local terms energy: -123.655011 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -11.677 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -593.685650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.685650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.993256 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.001 local terms energy: -168.784842 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -49.790 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: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -580.269021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.269021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.809467 (E_RNA) where: Base-Base interactions energy: -425.739 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.170 local terms energy: -154.900450 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -584.037192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.037192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.295434 (E_RNA) where: Base-Base interactions energy: -417.525 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.001 local terms energy: -166.769526 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.447 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: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -573.884944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.884944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.189664 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -161.447 Base-Backbone interact. energy: 0.591 local terms energy: -154.862732 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -48.726 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: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -540.367344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.367344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.555617 (E_RNA) where: Base-Base interactions energy: -396.360 where: short stacking energy: -143.242 Base-Backbone interact. energy: -0.194 local terms energy: -145.142344 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -555.587666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.587666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.023859 (E_RNA) where: Base-Base interactions energy: -400.336 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.001 local terms energy: -155.686069 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -527.722420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.722420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.057554 (E_RNA) where: Base-Base interactions energy: -388.958 where: short stacking energy: -139.714 Base-Backbone interact. energy: -0.051 local terms energy: -139.048962 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -41.500 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: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -505.153701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.153701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.713485 (E_RNA) where: Base-Base interactions energy: -374.540 where: short stacking energy: -141.757 Base-Backbone interact. energy: 0.762 local terms energy: -132.935615 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -473.517085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.517085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.166064 (E_RNA) where: Base-Base interactions energy: -355.830 where: short stacking energy: -136.934 Base-Backbone interact. energy: 0.774 local terms energy: -123.109800 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 4.649 (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: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -442.082779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.082779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.507017 (E_RNA) where: Base-Base interactions energy: -327.268 where: short stacking energy: -123.309 Base-Backbone interact. energy: 0.107 local terms energy: -116.346044 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -588.296857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.296857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.599896 (E_RNA) where: Base-Base interactions energy: -425.482 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.283 local terms energy: -162.834964 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -47.926 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: 169 Temperature: 0.950000 Total energy: -592.831422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.831422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.081433 (E_RNA) where: Base-Base interactions energy: -419.506 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.001 local terms energy: -173.574444 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -51.878 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -580.278648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.278648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.517738 (E_RNA) where: Base-Base interactions energy: -419.370 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.004 local terms energy: -161.143379 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.969 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: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -561.653921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.653921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.257996 (E_RNA) where: Base-Base interactions energy: -411.129 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.242 local terms energy: -150.886875 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -509.834099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.834099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.815317 (E_RNA) where: Base-Base interactions energy: -371.263 where: short stacking energy: -137.533 Base-Backbone interact. energy: -0.027 local terms energy: -140.525320 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -527.263529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.263529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.175574 (E_RNA) where: Base-Base interactions energy: -388.468 where: short stacking energy: -143.746 Base-Backbone interact. energy: -0.069 local terms energy: -139.638336 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -40.556 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: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -557.695656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.695656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.182975 (E_RNA) where: Base-Base interactions energy: -410.523 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.212 local terms energy: -147.447409 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -50.466 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: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -501.797362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.797362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.606402 (E_RNA) where: Base-Base interactions energy: -367.272 where: short stacking energy: -135.080 Base-Backbone interact. energy: 2.590 local terms energy: -137.924149 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -37.532 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: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -493.746513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.746513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.049493 (E_RNA) where: Base-Base interactions energy: -364.064 where: short stacking energy: -133.982 Base-Backbone interact. energy: -0.194 local terms energy: -130.791346 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -455.854383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.854383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.346306 (E_RNA) where: Base-Base interactions energy: -331.323 where: short stacking energy: -121.184 Base-Backbone interact. energy: 1.095 local terms energy: -128.118005 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -598.216176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.216176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.415107 (E_RNA) where: Base-Base interactions energy: -433.053 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.211 local terms energy: -165.150931 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -49.408 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: 170 Temperature: 0.950000 Total energy: -592.693309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.693309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.173712 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -163.677 Base-Backbone interact. energy: 0.580 local terms energy: -166.700636 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -52.289 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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -584.137518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.137518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.309254 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.002 local terms energy: -167.859332 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -52.681 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: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -556.496386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.496386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.503103 (E_RNA) where: Base-Base interactions energy: -403.542 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.004 local terms energy: -153.957407 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -47.429 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: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -523.619939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.619939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.251878 (E_RNA) where: Base-Base interactions energy: -383.277 where: short stacking energy: -140.308 Base-Backbone interact. energy: 0.401 local terms energy: -142.376141 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -523.291957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.291957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.098134 (E_RNA) where: Base-Base interactions energy: -385.998 where: short stacking energy: -142.664 Base-Backbone interact. energy: -0.017 local terms energy: -138.083805 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -549.751518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.751518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.482373 (E_RNA) where: Base-Base interactions energy: -400.085 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.003 local terms energy: -150.394543 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -49.522 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: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -486.786524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.786524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.936720 (E_RNA) where: Base-Base interactions energy: -364.413 where: short stacking energy: -132.628 Base-Backbone interact. energy: -0.788 local terms energy: -124.804946 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -487.645275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.645275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.085276 (E_RNA) where: Base-Base interactions energy: -355.812 where: short stacking energy: -129.779 Base-Backbone interact. energy: -0.154 local terms energy: -133.119584 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 1.440 (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: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -471.652677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.652677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.365822 (E_RNA) where: Base-Base interactions energy: -349.248 where: short stacking energy: -128.407 Base-Backbone interact. energy: 0.170 local terms energy: -125.287726 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 2.713 (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: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -594.631826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.631826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.835849 (E_RNA) where: Base-Base interactions energy: -431.061 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.001 local terms energy: -163.774011 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -51.009 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: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -584.982684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.982684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.092786 (E_RNA) where: Base-Base interactions energy: -425.430 where: short stacking energy: -162.176 Base-Backbone interact. energy: 0.388 local terms energy: -160.050684 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -50.671 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: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -590.527161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.527161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.547040 (E_RNA) where: Base-Base interactions energy: -424.496 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.000 local terms energy: -166.050429 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -48.161 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: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -569.794473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.794473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.021363 (E_RNA) where: Base-Base interactions energy: -416.312 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.031 local terms energy: -153.678486 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -533.694963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.694963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.962294 (E_RNA) where: Base-Base interactions energy: -394.668 where: short stacking energy: -144.686 Base-Backbone interact. energy: 0.792 local terms energy: -140.086485 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -43.226 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: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -562.309033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.309033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.540529 (E_RNA) where: Base-Base interactions energy: -408.207 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.281 local terms energy: -154.052866 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -48.673 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: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -512.353603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.353603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.666554 (E_RNA) where: Base-Base interactions energy: -384.752 where: short stacking energy: -142.868 Base-Backbone interact. energy: -0.078 local terms energy: -127.837146 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -500.918269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.918269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.884159 (E_RNA) where: Base-Base interactions energy: -370.761 where: short stacking energy: -138.284 Base-Backbone interact. energy: 0.460 local terms energy: -136.705732 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -492.918038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.918038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.571103 (E_RNA) where: Base-Base interactions energy: -362.019 where: short stacking energy: -136.927 Base-Backbone interact. energy: -0.362 local terms energy: -131.190632 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -40.293 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: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -480.012243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.012243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.740444 (E_RNA) where: Base-Base interactions energy: -359.608 where: short stacking energy: -135.410 Base-Backbone interact. energy: -1.900 local terms energy: -126.232762 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -590.603968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.603968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.851912 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.001 local terms energy: -167.007710 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -52.253 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: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -586.061235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.061235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.452800 (E_RNA) where: Base-Base interactions energy: -421.155 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.041 local terms energy: -165.256684 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -572.931516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.931516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.423681 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.157 local terms energy: -150.051645 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -50.888 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: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -571.398695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.398695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.500544 (E_RNA) where: Base-Base interactions energy: -410.993 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.049 local terms energy: -161.459264 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -560.245380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.245380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.681017 (E_RNA) where: Base-Base interactions energy: -403.975 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.002 local terms energy: -156.858860 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -535.921324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.921324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.759364 (E_RNA) where: Base-Base interactions energy: -396.647 where: short stacking energy: -144.294 Base-Backbone interact. energy: 1.460 local terms energy: -141.572027 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -495.819600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.819600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.562031 (E_RNA) where: Base-Base interactions energy: -358.750 where: short stacking energy: -135.737 Base-Backbone interact. energy: -0.551 local terms energy: -138.260941 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. 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: -508.355743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.355743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.078193 (E_RNA) where: Base-Base interactions energy: -373.860 where: short stacking energy: -149.799 Base-Backbone interact. energy: 0.281 local terms energy: -135.499135 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -469.048209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.048209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.555055 (E_RNA) where: Base-Base interactions energy: -341.993 where: short stacking energy: -125.872 Base-Backbone interact. energy: -0.304 local terms energy: -128.258632 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -468.520726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.520726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.470394 (E_RNA) where: Base-Base interactions energy: -354.163 where: short stacking energy: -137.902 Base-Backbone interact. energy: -0.479 local terms energy: -119.521529 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -588.849731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.849731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235207 (E_RNA) where: Base-Base interactions energy: -424.808 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.281 local terms energy: -164.145907 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.166 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: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -584.540059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.540059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.028518 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.004 local terms energy: -165.792851 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -50.605 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: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -588.108222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.108222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.207965 (E_RNA) where: Base-Base interactions energy: -419.409 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.243 local terms energy: -168.556797 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -51.153 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: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -572.948603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.948603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.051225 (E_RNA) where: Base-Base interactions energy: -419.617 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.008 local terms energy: -156.428837 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -572.757759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.757759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.022521 (E_RNA) where: Base-Base interactions energy: -413.074 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.001 local terms energy: -159.948200 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -521.188389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.188389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.967194 (E_RNA) where: Base-Base interactions energy: -372.777 where: short stacking energy: -135.918 Base-Backbone interact. energy: 3.081 local terms energy: -152.271385 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -510.168469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.168469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.676985 (E_RNA) where: Base-Base interactions energy: -384.502 where: short stacking energy: -134.770 Base-Backbone interact. energy: -0.588 local terms energy: -125.587049 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -510.547962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.547962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.990560 (E_RNA) where: Base-Base interactions energy: -374.209 where: short stacking energy: -136.338 Base-Backbone interact. energy: -0.136 local terms energy: -136.645443 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -494.727648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.727648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.541525 (E_RNA) where: Base-Base interactions energy: -373.798 where: short stacking energy: -138.385 Base-Backbone interact. energy: 2.908 local terms energy: -124.651238 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -484.171267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.171267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.052239 (E_RNA) where: Base-Base interactions energy: -354.404 where: short stacking energy: -133.212 Base-Backbone interact. energy: 3.532 local terms energy: -139.200302 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -591.410123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.410123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.582726 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.001 local terms energy: -166.191623 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -51.132 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -589.890231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.890231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.572317 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.003 local terms energy: -170.155802 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -581.475322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.475322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.668533 (E_RNA) where: Base-Base interactions energy: -410.848 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.312 local terms energy: -170.508516 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -48.866 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: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -561.440000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.440000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.685910 (E_RNA) where: Base-Base interactions energy: -412.225 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.002 local terms energy: -152.267248 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.808 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -564.140313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.140313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.449490 (E_RNA) where: Base-Base interactions energy: -414.757 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.054 local terms energy: -149.639406 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -50.154 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: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -524.975664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.975664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.308243 (E_RNA) where: Base-Base interactions energy: -388.713 where: short stacking energy: -146.295 Base-Backbone interact. energy: 0.835 local terms energy: -137.896386 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -507.741873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.741873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.635338 (E_RNA) where: Base-Base interactions energy: -380.533 where: short stacking energy: -141.286 Base-Backbone interact. energy: -0.307 local terms energy: -129.795260 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -501.349066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.349066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.136436 (E_RNA) where: Base-Base interactions energy: -364.507 where: short stacking energy: -138.848 Base-Backbone interact. energy: -0.106 local terms energy: -137.523080 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -38.514 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: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -491.455850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.455850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.287952 (E_RNA) where: Base-Base interactions energy: -356.317 where: short stacking energy: -124.367 Base-Backbone interact. energy: 0.320 local terms energy: -137.290178 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -473.643004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.643004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.661122 (E_RNA) where: Base-Base interactions energy: -350.326 where: short stacking energy: -125.697 Base-Backbone interact. energy: 0.826 local terms energy: -126.161194 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -592.461730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.461730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.669459 (E_RNA) where: Base-Base interactions energy: -436.387 where: short stacking energy: -171.834 Base-Backbone interact. energy: -0.000 local terms energy: -156.281731 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -50.083 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: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -588.291781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.291781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.567700 (E_RNA) where: Base-Base interactions energy: -425.061 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.005 local terms energy: -163.501355 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -50.257 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: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -569.438063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.438063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.131573 (E_RNA) where: Base-Base interactions energy: -412.805 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.007 local terms energy: -157.319745 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -573.810853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.810853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.168943 (E_RNA) where: Base-Base interactions energy: -414.656 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.002 local terms energy: -159.511159 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -49.507 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: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -552.982094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.982094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.208379 (E_RNA) where: Base-Base interactions energy: -401.254 where: short stacking energy: -147.150 Base-Backbone interact. energy: -0.004 local terms energy: -152.742559 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -512.242259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.242259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.685841 (E_RNA) where: Base-Base interactions energy: -368.873 where: short stacking energy: -136.849 Base-Backbone interact. energy: 0.162 local terms energy: -145.975367 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -506.414100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.414100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.214747 (E_RNA) where: Base-Base interactions energy: -380.849 where: short stacking energy: -143.852 Base-Backbone interact. energy: -0.163 local terms energy: -126.202492 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -477.149311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.149311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.826318 (E_RNA) where: Base-Base interactions energy: -347.640 where: short stacking energy: -135.436 Base-Backbone interact. energy: -0.668 local terms energy: -130.518319 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -485.178531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.178531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.934467 (E_RNA) where: Base-Base interactions energy: -370.636 where: short stacking energy: -131.520 Base-Backbone interact. energy: -0.123 local terms energy: -115.175208 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -473.598333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.598333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.498722 (E_RNA) where: Base-Base interactions energy: -361.910 where: short stacking energy: -132.601 Base-Backbone interact. energy: 4.396 local terms energy: -116.984322 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -600.502563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.502563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.693637 (E_RNA) where: Base-Base interactions energy: -432.848 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.292 local terms energy: -167.554327 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -48.238 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: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -584.100426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.100426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.414616 (E_RNA) where: Base-Base interactions energy: -423.421 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.002 local terms energy: -160.992196 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -579.955369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.955369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.451364 (E_RNA) where: Base-Base interactions energy: -422.836 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.001 local terms energy: -157.614335 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.151 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: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -567.523778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.523778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.763381 (E_RNA) where: Base-Base interactions energy: -408.895 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.042 local terms energy: -158.826990 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.716 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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -553.137152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.137152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.353182 (E_RNA) where: Base-Base interactions energy: -393.275 where: short stacking energy: -142.974 Base-Backbone interact. energy: -0.001 local terms energy: -160.076841 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -500.314892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.314892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.290822 (E_RNA) where: Base-Base interactions energy: -353.821 where: short stacking energy: -137.080 Base-Backbone interact. energy: -0.127 local terms energy: -149.342840 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -506.978342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.978342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.211019 (E_RNA) where: Base-Base interactions energy: -377.577 where: short stacking energy: -138.660 Base-Backbone interact. energy: 1.894 local terms energy: -132.527936 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 1.233 (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: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -510.043858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.043858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.091760 (E_RNA) where: Base-Base interactions energy: -373.219 where: short stacking energy: -134.444 Base-Backbone interact. energy: 0.269 local terms energy: -138.141669 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -465.454768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.454768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.736493 (E_RNA) where: Base-Base interactions energy: -331.820 where: short stacking energy: -122.241 Base-Backbone interact. energy: -0.479 local terms energy: -135.436736 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. 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: -453.661956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.661956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.171571 (E_RNA) where: Base-Base interactions energy: -335.147 where: short stacking energy: -121.153 Base-Backbone interact. energy: -0.716 local terms energy: -120.309049 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -36.576 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: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -596.596139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.596139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.727778 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.000 local terms energy: -171.856410 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -52.028 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: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -583.207453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.207453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.643891 (E_RNA) where: Base-Base interactions energy: -421.851 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.575 local terms energy: -161.217562 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.606 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: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -588.921665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.921665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.228244 (E_RNA) where: Base-Base interactions energy: -423.106 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.028 local terms energy: -166.094530 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -51.100 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: 177 Temperature: 1.050000 Total energy: -540.067756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.067756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.416313 (E_RNA) where: Base-Base interactions energy: -392.792 where: short stacking energy: -148.932 Base-Backbone interact. energy: -0.677 local terms energy: -146.947529 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -47.689 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: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -560.255554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.255554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.660961 (E_RNA) where: Base-Base interactions energy: -404.688 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.116 local terms energy: -155.857106 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -51.627 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: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -565.359244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.359244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.531277 (E_RNA) where: Base-Base interactions energy: -410.253 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.014 local terms energy: -155.264152 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -50.662 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: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -500.494909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.494909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.513779 (E_RNA) where: Base-Base interactions energy: -371.387 where: short stacking energy: -129.038 Base-Backbone interact. energy: 2.135 local terms energy: -133.261285 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -447.541965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.541965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.956139 (E_RNA) where: Base-Base interactions energy: -329.702 where: short stacking energy: -111.199 Base-Backbone interact. energy: -0.091 local terms energy: -121.172203 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -491.453399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.453399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.332608 (E_RNA) where: Base-Base interactions energy: -354.836 where: short stacking energy: -133.933 Base-Backbone interact. energy: 0.202 local terms energy: -137.803420 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -457.070920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.070920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.016985 (E_RNA) where: Base-Base interactions energy: -345.027 where: short stacking energy: -118.677 Base-Backbone interact. energy: 3.381 local terms energy: -117.371105 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -38.399 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: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -592.940311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.940311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.114023 (E_RNA) where: Base-Base interactions energy: -426.716 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.122 local terms energy: -166.276321 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -51.178 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: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -575.755128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.755128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.931012 (E_RNA) where: Base-Base interactions energy: -421.111 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.001 local terms energy: -154.819146 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.059 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: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -584.603776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.603776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.746780 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.001 local terms energy: -154.567147 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -543.191792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.191792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.001913 (E_RNA) where: Base-Base interactions energy: -392.847 where: short stacking energy: -153.183 Base-Backbone interact. energy: -0.058 local terms energy: -151.097342 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.533 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: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -570.555054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.555054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.880018 (E_RNA) where: Base-Base interactions energy: -415.871 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.001 local terms energy: -155.007364 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -49.956 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: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -569.918752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.918752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.349676 (E_RNA) where: Base-Base interactions energy: -420.819 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.242 local terms energy: -149.288431 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.942 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: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -472.118237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.118237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.489090 (E_RNA) where: Base-Base interactions energy: -355.679 where: short stacking energy: -130.859 Base-Backbone interact. energy: -0.127 local terms energy: -122.683579 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -31.491 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: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -482.606891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.606891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.999345 (E_RNA) where: Base-Base interactions energy: -356.556 where: short stacking energy: -137.520 Base-Backbone interact. energy: 4.941 local terms energy: -133.385059 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -477.582055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.202435 (E_RNA) where: Base-Base interactions energy: -350.939 where: short stacking energy: -128.541 Base-Backbone interact. energy: 1.178 local terms energy: -129.441714 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -477.961785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.961785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.937308 (E_RNA) where: Base-Base interactions energy: -352.577 where: short stacking energy: -127.970 Base-Backbone interact. energy: -0.019 local terms energy: -128.186028 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -599.921110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.921110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.123457 (E_RNA) where: Base-Base interactions energy: -429.273 where: short stacking energy: -171.220 Base-Backbone interact. energy: -0.176 local terms energy: -170.674027 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -587.609545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.609545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828900 (E_RNA) where: Base-Base interactions energy: -422.468 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.002 local terms energy: -165.359208 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -49.099 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: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -576.207699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.207699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.408956 (E_RNA) where: Base-Base interactions energy: -417.493 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.002 local terms energy: -158.914092 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -566.053113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.053113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.189024 (E_RNA) where: Base-Base interactions energy: -407.832 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.290 local terms energy: -158.067702 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -51.078 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: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -551.755184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.755184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.549656 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.013 local terms energy: -144.540330 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -51.328 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: 179 Temperature: 1.150000 Total energy: -560.783571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.783571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.020927 (E_RNA) where: Base-Base interactions energy: -409.991 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.002 local terms energy: -151.027955 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.767 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: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -484.209226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.209226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.921411 (E_RNA) where: Base-Base interactions energy: -360.373 where: short stacking energy: -132.936 Base-Backbone interact. energy: 0.713 local terms energy: -126.852490 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -485.225065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.225065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.709247 (E_RNA) where: Base-Base interactions energy: -356.437 where: short stacking energy: -129.867 Base-Backbone interact. energy: 1.236 local terms energy: -132.508006 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -488.220103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.220103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.529161 (E_RNA) where: Base-Base interactions energy: -358.953 where: short stacking energy: -138.302 Base-Backbone interact. energy: -0.199 local terms energy: -131.376995 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -472.236374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.236374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.622636 (E_RNA) where: Base-Base interactions energy: -347.483 where: short stacking energy: -129.607 Base-Backbone interact. energy: 2.055 local terms energy: -129.480128 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -591.668089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.668089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.863898 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.000 local terms energy: -163.841955 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -583.517615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.517615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.747257 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.444 local terms energy: -162.521435 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -51.162 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: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -585.783067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.783067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.921680 (E_RNA) where: Base-Base interactions energy: -424.276 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.280 local terms energy: -161.366156 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -51.452 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: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -570.159744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.159744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.382114 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.010 local terms energy: -151.170327 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -48.789 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: 180 Temperature: 1.100000 Total energy: -563.166267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.166267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.144776 (E_RNA) where: Base-Base interactions energy: -401.134 where: short stacking energy: -153.619 Base-Backbone interact. energy: 0.402 local terms energy: -163.412790 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -48.631 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: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -542.935303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.935303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.290398 (E_RNA) where: Base-Base interactions energy: -396.452 where: short stacking energy: -150.432 Base-Backbone interact. energy: -0.002 local terms energy: -147.532726 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -488.706413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.706413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.721639 (E_RNA) where: Base-Base interactions energy: -363.594 where: short stacking energy: -131.453 Base-Backbone interact. energy: -0.097 local terms energy: -126.030561 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -478.026786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.026786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.274859 (E_RNA) where: Base-Base interactions energy: -361.980 where: short stacking energy: -133.237 Base-Backbone interact. energy: 0.585 local terms energy: -119.879158 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -476.574223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.574223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.391078 (E_RNA) where: Base-Base interactions energy: -351.385 where: short stacking energy: -128.971 Base-Backbone interact. energy: -0.066 local terms energy: -127.939842 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -491.561311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.561311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.071530 (E_RNA) where: Base-Base interactions energy: -354.058 where: short stacking energy: -123.634 Base-Backbone interact. energy: -0.213 local terms energy: -138.016962 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -587.083778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.083778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.454762 (E_RNA) where: Base-Base interactions energy: -434.543 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.001 local terms energy: -152.910189 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.994 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: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -591.213508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.213508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.381984 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.002 local terms energy: -168.282823 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -579.787123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.787123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.297827 (E_RNA) where: Base-Base interactions energy: -414.901 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.239 local terms energy: -165.157894 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -49.942 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: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -588.686524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.686524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.884887 (E_RNA) where: Base-Base interactions energy: -429.709 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.006 local terms energy: -159.169446 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -48.465 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: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -559.465503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.465503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.873912 (E_RNA) where: Base-Base interactions energy: -419.948 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.001 local terms energy: -139.924482 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -48.980 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: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -549.570282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.570282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.337120 (E_RNA) where: Base-Base interactions energy: -399.101 where: short stacking energy: -148.526 Base-Backbone interact. energy: -0.131 local terms energy: -151.105512 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -495.304119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.304119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.283136 (E_RNA) where: Base-Base interactions energy: -370.023 where: short stacking energy: -133.596 Base-Backbone interact. energy: 1.500 local terms energy: -128.759688 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -465.652760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.652760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.960963 (E_RNA) where: Base-Base interactions energy: -343.399 where: short stacking energy: -132.403 Base-Backbone interact. energy: -1.154 local terms energy: -127.407595 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -533.328984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.328984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.759977 (E_RNA) where: Base-Base interactions energy: -395.799 where: short stacking energy: -154.222 Base-Backbone interact. energy: -0.575 local terms energy: -137.386114 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.050 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: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -458.087833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.087833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.067361 (E_RNA) where: Base-Base interactions energy: -344.254 where: short stacking energy: -131.368 Base-Backbone interact. energy: 1.395 local terms energy: -118.208152 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -596.839397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.839397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.141982 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.008 local terms energy: -169.334450 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -53.417 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -582.703684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.703684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.901307 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.316 local terms energy: -160.891342 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -50.117 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: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -585.573749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.573749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.732351 (E_RNA) where: Base-Base interactions energy: -422.019 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.293 local terms energy: -163.419954 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -51.432 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: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -571.191626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.191626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.521306 (E_RNA) where: Base-Base interactions energy: -417.527 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.001 local terms energy: -153.993248 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -549.591275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.752555 (E_RNA) where: Base-Base interactions energy: -412.259 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.020 local terms energy: -138.473454 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -565.079576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.079576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.269381 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.004 local terms energy: -150.621600 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -50.097 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: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -499.897646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.897646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.047510 (E_RNA) where: Base-Base interactions energy: -367.766 where: short stacking energy: -134.438 Base-Backbone interact. energy: -0.218 local terms energy: -133.063288 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -490.159013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.159013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.798378 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -136.756 Base-Backbone interact. energy: -0.173 local terms energy: -120.949609 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -545.345248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.345248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.892448 (E_RNA) where: Base-Base interactions energy: -399.485 where: short stacking energy: -156.845 Base-Backbone interact. energy: -0.002 local terms energy: -146.405443 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -474.070040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.070040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.403593 (E_RNA) where: Base-Base interactions energy: -354.693 where: short stacking energy: -131.833 Base-Backbone interact. energy: -0.009 local terms energy: -123.701367 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -592.661612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.661612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.188820 (E_RNA) where: Base-Base interactions energy: -423.775 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.001 local terms energy: -169.412965 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -584.150288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.150288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.503343 (E_RNA) where: Base-Base interactions energy: -423.178 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.001 local terms energy: -161.324816 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -48.373 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: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -578.579222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.579222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.042797 (E_RNA) where: Base-Base interactions energy: -421.653 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.042 local terms energy: -157.348255 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -565.002012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.002012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.107214 (E_RNA) where: Base-Base interactions energy: -408.355 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.417 local terms energy: -156.335328 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -50.747 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: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -537.538583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.538583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.973259 (E_RNA) where: Base-Base interactions energy: -390.959 where: short stacking energy: -145.336 Base-Backbone interact. energy: -0.003 local terms energy: -149.011024 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -46.962 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: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -572.833101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.833101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.277715 (E_RNA) where: Base-Base interactions energy: -419.962 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.011 local terms energy: -153.305224 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -51.293 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: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -519.008092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.008092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.638371 (E_RNA) where: Base-Base interactions energy: -376.001 where: short stacking energy: -142.561 Base-Backbone interact. energy: -0.063 local terms energy: -143.574476 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -43.149 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: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -540.045968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.045968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.630869 (E_RNA) where: Base-Base interactions energy: -399.914 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.148 local terms energy: -140.569608 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -474.458518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.458518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.584069 (E_RNA) where: Base-Base interactions energy: -340.829 where: short stacking energy: -119.833 Base-Backbone interact. energy: -0.129 local terms energy: -136.626312 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -472.307522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.307522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.280956 (E_RNA) where: Base-Base interactions energy: -338.490 where: short stacking energy: -124.538 Base-Backbone interact. energy: 2.074 local terms energy: -138.864946 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -589.708204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.708204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.996146 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -169.938 Base-Backbone interact. energy: -0.129 local terms energy: -165.070854 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -51.044 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: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -582.762084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.762084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.906107 (E_RNA) where: Base-Base interactions energy: -423.898 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.007 local terms energy: -159.001098 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -48.864 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: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -584.974454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.974454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.370098 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.001 local terms energy: -163.003905 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -564.762479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.762479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.930714 (E_RNA) where: Base-Base interactions energy: -424.578 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.005 local terms energy: -140.347615 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -49.111 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: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -556.967017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.967017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.678111 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.241 local terms energy: -148.589763 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -549.826693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.826693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.075339 (E_RNA) where: Base-Base interactions energy: -397.319 where: short stacking energy: -152.946 Base-Backbone interact. energy: 0.505 local terms energy: -153.262076 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -46.772 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: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -550.168633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.168633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.957384 (E_RNA) where: Base-Base interactions energy: -408.549 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.003 local terms energy: -142.405651 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -495.529628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.529628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.674158 (E_RNA) where: Base-Base interactions energy: -369.952 where: short stacking energy: -133.948 Base-Backbone interact. energy: 5.025 local terms energy: -131.747545 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -37.121 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: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -478.113187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.113187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.368962 (E_RNA) where: Base-Base interactions energy: -359.557 where: short stacking energy: -132.697 Base-Backbone interact. energy: -0.620 local terms energy: -119.191821 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -468.362558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.362558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.328572 (E_RNA) where: Base-Base interactions energy: -350.107 where: short stacking energy: -127.299 Base-Backbone interact. energy: -0.462 local terms energy: -118.759115 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -36.601 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: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -594.444842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.444842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.713392 (E_RNA) where: Base-Base interactions energy: -429.704 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.001 local terms energy: -165.008679 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -51.242 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: 185 Temperature: 0.950000 Total energy: -584.049717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.049717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.202723 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.010 local terms energy: -163.442042 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -50.026 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: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -577.569581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.569581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.672108 (E_RNA) where: Base-Base interactions energy: -427.524 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.004 local terms energy: -150.143978 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -564.679121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.679121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.448239 (E_RNA) where: Base-Base interactions energy: -413.234 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.002 local terms energy: -152.212657 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -572.240998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.240998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.743941 (E_RNA) where: Base-Base interactions energy: -408.030 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.416 local terms energy: -164.298385 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -50.119 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: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -567.581788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.581788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.792857 (E_RNA) where: Base-Base interactions energy: -412.579 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.156 local terms energy: -155.057916 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -48.462 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: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -540.258301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.258301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.836238 (E_RNA) where: Base-Base interactions energy: -396.293 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.196 local terms energy: -145.347527 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -509.907878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.907878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.677249 (E_RNA) where: Base-Base interactions energy: -378.166 where: short stacking energy: -136.684 Base-Backbone interact. energy: 0.293 local terms energy: -132.804675 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -460.167330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.167330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.936803 (E_RNA) where: Base-Base interactions energy: -343.737 where: short stacking energy: -135.578 Base-Backbone interact. energy: 2.067 local terms energy: -123.312215 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -441.939417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.939417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.211029 (E_RNA) where: Base-Base interactions energy: -341.175 where: short stacking energy: -124.512 Base-Backbone interact. energy: -0.384 local terms energy: -104.652637 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -33.564 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: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -588.970434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.970434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.222217 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -170.102 Base-Backbone interact. energy: -0.002 local terms energy: -154.103036 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -24.441 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -586.233635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.233635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.963310 (E_RNA) where: Base-Base interactions energy: -427.833 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.001 local terms energy: -159.129380 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -576.589008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.589008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.783825 (E_RNA) where: Base-Base interactions energy: -422.015 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.001 local terms energy: -154.768004 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -49.162 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: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -573.402955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.402955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.721805 (E_RNA) where: Base-Base interactions energy: -419.508 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.001 local terms energy: -154.212444 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.753 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: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -556.384815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.384815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.866057 (E_RNA) where: Base-Base interactions energy: -406.795 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.001 local terms energy: -150.070254 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -557.186168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.186168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.518853 (E_RNA) where: Base-Base interactions energy: -397.842 where: short stacking energy: -149.848 Base-Backbone interact. energy: -0.009 local terms energy: -159.995468 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -546.327826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.327826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.713408 (E_RNA) where: Base-Base interactions energy: -403.166 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.261 local terms energy: -143.286856 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -47.575 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: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -517.341481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.341481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.853542 (E_RNA) where: Base-Base interactions energy: -390.270 where: short stacking energy: -145.218 Base-Backbone interact. energy: -0.677 local terms energy: -126.906017 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -42.071 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: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -478.882481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.882481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.950045 (E_RNA) where: Base-Base interactions energy: -360.064 where: short stacking energy: -125.399 Base-Backbone interact. energy: 1.286 local terms energy: -121.171932 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -473.705581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.705581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.231004 (E_RNA) where: Base-Base interactions energy: -344.414 where: short stacking energy: -123.808 Base-Backbone interact. energy: -1.815 local terms energy: -130.365870 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -592.160952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.160952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.394627 (E_RNA) where: Base-Base interactions energy: -427.876 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.004 local terms energy: -164.513777 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -49.960 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: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -579.522209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.522209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.634180 (E_RNA) where: Base-Base interactions energy: -420.957 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.002 local terms energy: -158.675422 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -50.095 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: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -575.689318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.689318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.915085 (E_RNA) where: Base-Base interactions energy: -417.751 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.007 local terms energy: -158.156583 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -49.562 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: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -577.528520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.528520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.890906 (E_RNA) where: Base-Base interactions energy: -415.911 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.000 local terms energy: -161.979279 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.273 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: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -560.821565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.821565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.276447 (E_RNA) where: Base-Base interactions energy: -405.659 where: short stacking energy: -150.684 Base-Backbone interact. energy: -0.213 local terms energy: -155.405044 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -544.081091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.081091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.422086 (E_RNA) where: Base-Base interactions energy: -400.265 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.005 local terms energy: -144.151532 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -47.824 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: 187 Temperature: 1.200000 Total energy: -550.167440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.167440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.670797 (E_RNA) where: Base-Base interactions energy: -392.235 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.008 local terms energy: -158.428675 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -523.605734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.605734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.904731 (E_RNA) where: Base-Base interactions energy: -386.725 where: short stacking energy: -141.091 Base-Backbone interact. energy: -0.048 local terms energy: -138.132086 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -459.300878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.300878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.527315 (E_RNA) where: Base-Base interactions energy: -335.375 where: short stacking energy: -129.113 Base-Backbone interact. energy: -0.616 local terms energy: -125.536657 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -37.331 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: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -475.703737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.703737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.309969 (E_RNA) where: Base-Base interactions energy: -343.345 where: short stacking energy: -126.771 Base-Backbone interact. energy: 3.087 local terms energy: -137.728456 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -585.940236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.940236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.185163 (E_RNA) where: Base-Base interactions energy: -432.322 where: short stacking energy: -173.431 Base-Backbone interact. energy: -0.215 local terms energy: -153.648111 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -49.618 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: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -597.687091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.687091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.875456 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -170.886 Base-Backbone interact. energy: -0.000 local terms energy: -164.576199 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -53.072 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -584.877486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.877486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.382208 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.194 local terms energy: -165.794430 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -49.504 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: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -569.870682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.870682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.326417 (E_RNA) where: Base-Base interactions energy: -411.194 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.004 local terms energy: -159.128606 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -48.260 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: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -553.989624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.989624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.318047 (E_RNA) where: Base-Base interactions energy: -399.804 where: short stacking energy: -153.436 Base-Backbone interact. energy: -0.413 local terms energy: -154.101038 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -528.704884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.704884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.560752 (E_RNA) where: Base-Base interactions energy: -385.345 where: short stacking energy: -149.666 Base-Backbone interact. energy: 0.842 local terms energy: -145.445848 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -526.177136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.177136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.195948 (E_RNA) where: Base-Base interactions energy: -386.534 where: short stacking energy: -141.028 Base-Backbone interact. energy: 4.321 local terms energy: -144.982057 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -533.350912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.350912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.389389 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.009 local terms energy: -136.233132 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -509.972563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.972563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.231422 (E_RNA) where: Base-Base interactions energy: -375.189 where: short stacking energy: -134.817 Base-Backbone interact. energy: -0.640 local terms energy: -134.578701 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -445.975480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.975480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.014734 (E_RNA) where: Base-Base interactions energy: -346.946 where: short stacking energy: -130.199 Base-Backbone interact. energy: -0.019 local terms energy: -105.049059 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 6.039 (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: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -590.932340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.932340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.240785 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.042 local terms energy: -163.162738 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -51.356 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: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -587.416175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.416175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.655094 (E_RNA) where: Base-Base interactions energy: -425.457 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.314 local terms energy: -161.884655 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -582.780206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.780206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.210499 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.001 local terms energy: -167.945080 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -569.259296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.259296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.060858 (E_RNA) where: Base-Base interactions energy: -406.761 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.491 local terms energy: -162.808111 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -573.097503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.097503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.307567 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.000 local terms energy: -154.550867 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -526.614957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.614957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.028520 (E_RNA) where: Base-Base interactions energy: -388.316 where: short stacking energy: -148.054 Base-Backbone interact. energy: 0.478 local terms energy: -139.190490 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -505.952266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.952266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.746250 (E_RNA) where: Base-Base interactions energy: -375.339 where: short stacking energy: -144.400 Base-Backbone interact. energy: -0.171 local terms energy: -131.235939 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -39.917 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: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -496.393192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.393192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.306950 (E_RNA) where: Base-Base interactions energy: -370.471 where: short stacking energy: -128.959 Base-Backbone interact. energy: 0.599 local terms energy: -127.435344 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -40.796 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: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -538.255321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.255321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.933057 (E_RNA) where: Base-Base interactions energy: -404.252 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.048 local terms energy: -134.632838 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -48.786 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: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -462.624102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.624102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.258477 (E_RNA) where: Base-Base interactions energy: -355.403 where: short stacking energy: -127.347 Base-Backbone interact. energy: 0.490 local terms energy: -109.346003 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -592.276870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.276870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001195 (E_RNA) where: Base-Base interactions energy: -422.102 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.574 local terms energy: -170.324767 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -51.625 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: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -582.743914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.743914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.915087 (E_RNA) where: Base-Base interactions energy: -425.632 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.001 local terms energy: -157.281890 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -51.641 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: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -581.578408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.578408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.933666 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.212 local terms energy: -162.318498 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -49.698 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: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -577.779401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.779401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.261830 (E_RNA) where: Base-Base interactions energy: -412.496 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.000 local terms energy: -167.291518 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -566.358692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.358692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.641240 (E_RNA) where: Base-Base interactions energy: -411.968 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.000 local terms energy: -154.672795 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.054 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: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -539.517456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.517456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.751947 (E_RNA) where: Base-Base interactions energy: -398.301 where: short stacking energy: -147.442 Base-Backbone interact. energy: -0.085 local terms energy: -141.388619 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -503.840579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.840579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.814952 (E_RNA) where: Base-Base interactions energy: -370.615 where: short stacking energy: -132.355 Base-Backbone interact. energy: -1.502 local terms energy: -132.697513 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -41.432 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: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -510.421211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.421211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.014915 (E_RNA) where: Base-Base interactions energy: -382.770 where: short stacking energy: -144.126 Base-Backbone interact. energy: -0.145 local terms energy: -128.099877 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -39.782 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: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -530.490044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.490044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.969335 (E_RNA) where: Base-Base interactions energy: -398.804 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.005 local terms energy: -133.323317 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -471.196042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.196042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.863711 (E_RNA) where: Base-Base interactions energy: -348.155 where: short stacking energy: -134.109 Base-Backbone interact. energy: 0.793 local terms energy: -125.502418 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -585.534591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.534591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.584598 (E_RNA) where: Base-Base interactions energy: -425.706 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.009 local terms energy: -159.869978 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.789 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: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -591.633440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.633440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.647193 (E_RNA) where: Base-Base interactions energy: -424.131 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.011 local terms energy: -167.504567 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -574.833598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.833598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.815401 (E_RNA) where: Base-Base interactions energy: -422.129 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.240 local terms energy: -153.446314 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -568.280632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.280632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.357773 (E_RNA) where: Base-Base interactions energy: -423.032 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.002 local terms energy: -145.323767 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -51.641 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: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -569.333080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.333080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.696181 (E_RNA) where: Base-Base interactions energy: -411.878 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.001 local terms energy: -157.817418 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -47.608 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: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -539.525528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.525528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.479071 (E_RNA) where: Base-Base interactions energy: -383.746 where: short stacking energy: -147.339 Base-Backbone interact. energy: -0.011 local terms energy: -156.721434 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -46.426 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: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -511.470547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.470547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.044193 (E_RNA) where: Base-Base interactions energy: -387.054 where: short stacking energy: -144.000 Base-Backbone interact. energy: 0.039 local terms energy: -127.392585 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -529.003606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.003606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.421912 (E_RNA) where: Base-Base interactions energy: -393.373 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.098 local terms energy: -135.951249 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -45.788 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: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -509.837759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.837759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.807616 (E_RNA) where: Base-Base interactions energy: -376.403 where: short stacking energy: -141.955 Base-Backbone interact. energy: -0.007 local terms energy: -134.397696 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -457.298281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.298281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.044578 (E_RNA) where: Base-Base interactions energy: -341.936 where: short stacking energy: -124.631 Base-Backbone interact. energy: 2.784 local terms energy: -118.892411 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -37.667 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: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -594.212935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.212935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.508139 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.003 local terms energy: -164.994563 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -48.829 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: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -585.618450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.618450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.905770 (E_RNA) where: Base-Base interactions energy: -418.795 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.000 local terms energy: -167.110018 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -49.595 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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -580.242221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.242221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.624709 (E_RNA) where: Base-Base interactions energy: -417.041 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.017 local terms energy: -163.566807 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -49.670 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: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -583.536628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.536628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.735906 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.009 local terms energy: -161.958318 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -50.856 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: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -549.941120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.941120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.064977 (E_RNA) where: Base-Base interactions energy: -408.438 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.002 local terms energy: -144.862528 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -564.540026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.540026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.807027 (E_RNA) where: Base-Base interactions energy: -407.204 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.002 local terms energy: -157.601406 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -47.464 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: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -546.647094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.647094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.211279 (E_RNA) where: Base-Base interactions energy: -400.728 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.581 local terms energy: -145.902262 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -47.189 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: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -505.334302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.334302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.292338 (E_RNA) where: Base-Base interactions energy: -361.304 where: short stacking energy: -133.029 Base-Backbone interact. energy: 1.659 local terms energy: -149.647538 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -509.415735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.415735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.940731 (E_RNA) where: Base-Base interactions energy: -383.297 where: short stacking energy: -142.601 Base-Backbone interact. energy: -0.381 local terms energy: -126.262312 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -43.383 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: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -467.539105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.539105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.237007 (E_RNA) where: Base-Base interactions energy: -358.100 where: short stacking energy: -123.457 Base-Backbone interact. energy: 4.549 local terms energy: -114.686106 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -33.147 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: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -593.006778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.006778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.499106 (E_RNA) where: Base-Base interactions energy: -428.572 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.000 local terms energy: -164.926337 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -577.039279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.039279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.479816 (E_RNA) where: Base-Base interactions energy: -423.609 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.004 local terms energy: -153.866328 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -47.442 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: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -581.383481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.383481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.752786 (E_RNA) where: Base-Base interactions energy: -416.074 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.003 local terms energy: -165.676108 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -49.130 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: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -556.714610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.714610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.213932 (E_RNA) where: Base-Base interactions energy: -399.566 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.005 local terms energy: -157.914324 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -560.836477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.836477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.369945 (E_RNA) where: Base-Base interactions energy: -404.714 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.006 local terms energy: -156.649519 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -566.270667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.270667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.689626 (E_RNA) where: Base-Base interactions energy: -416.061 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.003 local terms energy: -150.626393 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -555.010919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.010919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.228998 (E_RNA) where: Base-Base interactions energy: -406.196 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.002 local terms energy: -149.031152 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.183 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: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -526.578431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.578431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.867880 (E_RNA) where: Base-Base interactions energy: -385.242 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.099 local terms energy: -141.526213 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -43.347 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: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -487.741979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.741979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.529125 (E_RNA) where: Base-Base interactions energy: -373.340 where: short stacking energy: -136.042 Base-Backbone interact. energy: -0.464 local terms energy: -116.633878 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -466.435956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.435956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.803705 (E_RNA) where: Base-Base interactions energy: -344.292 where: short stacking energy: -119.336 Base-Backbone interact. energy: 0.777 local terms energy: -128.288571 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 5.368 (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: 194 Temperature: 0.900000 Total energy: -595.468344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.468344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.553228 (E_RNA) where: Base-Base interactions energy: -431.038 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.000 local terms energy: -164.514505 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -50.743 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: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -582.172185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.172185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.339062 (E_RNA) where: Base-Base interactions energy: -415.471 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.575 local terms energy: -166.293772 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -48.909 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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -570.545908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.545908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956772 (E_RNA) where: Base-Base interactions energy: -422.897 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.160 local terms energy: -147.900269 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -568.859231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.859231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.956646 (E_RNA) where: Base-Base interactions energy: -408.006 where: short stacking energy: -153.373 Base-Backbone interact. energy: -0.001 local terms energy: -160.949971 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -50.178 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: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -562.882593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.882593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.431444 (E_RNA) where: Base-Base interactions energy: -407.095 where: short stacking energy: -159.785 Base-Backbone interact. energy: -0.173 local terms energy: -156.163874 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -555.695624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.695624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.898791 (E_RNA) where: Base-Base interactions energy: -410.602 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.007 local terms energy: -145.289690 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -50.924 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: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -554.899997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.899997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.445014 (E_RNA) where: Base-Base interactions energy: -396.438 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.058 local terms energy: -159.579369 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -517.784049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.784049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.452866 (E_RNA) where: Base-Base interactions energy: -382.203 where: short stacking energy: -141.678 Base-Backbone interact. energy: -0.262 local terms energy: -135.988230 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -490.873922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.873922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.595592 (E_RNA) where: Base-Base interactions energy: -363.638 where: short stacking energy: -132.505 Base-Backbone interact. energy: -0.646 local terms energy: -127.311874 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -37.316 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: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -452.543868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.543868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.643702 (E_RNA) where: Base-Base interactions energy: -339.857 where: short stacking energy: -124.306 Base-Backbone interact. energy: -0.128 local terms energy: -115.659509 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -35.907 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: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -591.643021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.643021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.884459 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.002 local terms energy: -162.203187 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -49.905 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: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -582.059724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.059724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.536674 (E_RNA) where: Base-Base interactions energy: -424.836 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.001 local terms energy: -157.699654 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -51.193 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: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -569.484524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.484524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.005702 (E_RNA) where: Base-Base interactions energy: -413.182 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.007 local terms energy: -157.341547 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -575.155848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.155848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.494428 (E_RNA) where: Base-Base interactions energy: -417.829 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.000 local terms energy: -157.665068 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -48.009 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: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -568.589971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.589971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.088436 (E_RNA) where: Base-Base interactions energy: -416.537 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.000 local terms energy: -152.551124 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -50.841 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: 195 Temperature: 1.150000 Total energy: -559.586856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.586856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839715 (E_RNA) where: Base-Base interactions energy: -409.138 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.001 local terms energy: -150.700715 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -49.735 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: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -550.491027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.491027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.934318 (E_RNA) where: Base-Base interactions energy: -402.572 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.045 local terms energy: -148.316792 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -50.871 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: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -494.101323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.101323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.839951 (E_RNA) where: Base-Base interactions energy: -371.682 where: short stacking energy: -138.149 Base-Backbone interact. energy: 0.408 local terms energy: -127.916101 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -520.345393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.345393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.574584 (E_RNA) where: Base-Base interactions energy: -382.899 where: short stacking energy: -145.755 Base-Backbone interact. energy: 0.062 local terms energy: -138.737458 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -468.585245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.585245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.550662 (E_RNA) where: Base-Base interactions energy: -355.454 where: short stacking energy: -124.797 Base-Backbone interact. energy: 1.492 local terms energy: -118.588827 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -594.895684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.895684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.196328 (E_RNA) where: Base-Base interactions energy: -426.798 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.002 local terms energy: -168.396947 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.656 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: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -581.079041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.079041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.160295 (E_RNA) where: Base-Base interactions energy: -427.694 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.017 local terms energy: -153.449992 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.115 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: 196 Temperature: 1.000000 Total energy: -578.472211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.472211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.602861 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.001 local terms energy: -151.255757 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -572.127718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.127718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.398822 (E_RNA) where: Base-Base interactions energy: -405.079 where: short stacking energy: -150.775 Base-Backbone interact. energy: -0.004 local terms energy: -167.316012 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -49.786 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: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -573.294663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.294663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.528634 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.003 local terms energy: -155.307618 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -47.084 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: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -555.785306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.785306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.286810 (E_RNA) where: Base-Base interactions energy: -405.112 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.407 local terms energy: -150.768371 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -48.021 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: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -494.418143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.418143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.691460 (E_RNA) where: Base-Base interactions energy: -368.170 where: short stacking energy: -137.338 Base-Backbone interact. energy: 0.156 local terms energy: -129.869388 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -538.934530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.934530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.163368 (E_RNA) where: Base-Base interactions energy: -396.734 where: short stacking energy: -149.896 Base-Backbone interact. energy: -0.016 local terms energy: -142.413233 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.441 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: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -521.538516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.538516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.184294 (E_RNA) where: Base-Base interactions energy: -392.170 where: short stacking energy: -149.050 Base-Backbone interact. energy: -0.109 local terms energy: -130.009660 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -455.630565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.630565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.782255 (E_RNA) where: Base-Base interactions energy: -335.437 where: short stacking energy: -133.587 Base-Backbone interact. energy: -0.097 local terms energy: -127.248860 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 7.152 (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: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -593.652986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.652986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.025682 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.041 local terms energy: -170.121393 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -49.525 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: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -586.571857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.571857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.044699 (E_RNA) where: Base-Base interactions energy: -421.309 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.001 local terms energy: -166.634005 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -574.918905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.918905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.496233 (E_RNA) where: Base-Base interactions energy: -422.221 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.127 local terms energy: -153.148579 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -571.499611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.499611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.787883 (E_RNA) where: Base-Base interactions energy: -419.069 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.001 local terms energy: -152.717649 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -570.172769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.172769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088254 (E_RNA) where: Base-Base interactions energy: -402.973 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.001 local terms energy: -168.114089 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -559.017914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.017914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.620903 (E_RNA) where: Base-Base interactions energy: -402.991 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.290 local terms energy: -156.339446 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -46.897 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: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -523.130634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.130634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.141446 (E_RNA) where: Base-Base interactions energy: -380.468 where: short stacking energy: -140.688 Base-Backbone interact. energy: 0.555 local terms energy: -146.387433 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -514.597616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.597616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.031735 (E_RNA) where: Base-Base interactions energy: -382.754 where: short stacking energy: -144.872 Base-Backbone interact. energy: 1.403 local terms energy: -133.824631 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -527.787971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.787971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.195609 (E_RNA) where: Base-Base interactions energy: -388.146 where: short stacking energy: -148.851 Base-Backbone interact. energy: -0.006 local terms energy: -140.044451 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -46.716 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: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -467.757782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.757782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.628548 (E_RNA) where: Base-Base interactions energy: -356.646 where: short stacking energy: -129.711 Base-Backbone interact. energy: 1.138 local terms energy: -118.119806 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -588.107526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.107526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.133853 (E_RNA) where: Base-Base interactions energy: -430.357 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.000 local terms energy: -157.776665 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -586.829149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.829149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.311030 (E_RNA) where: Base-Base interactions energy: -421.104 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.003 local terms energy: -166.203946 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -51.490 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: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -578.301603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.301603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.525730 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.003 local terms energy: -151.325112 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -50.620 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: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -568.868936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.868936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.010715 (E_RNA) where: Base-Base interactions energy: -427.308 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.001 local terms energy: -141.701477 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -49.566 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: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -571.406967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.406967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.696874 (E_RNA) where: Base-Base interactions energy: -411.604 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.000 local terms energy: -160.092408 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -565.908354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.908354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.334245 (E_RNA) where: Base-Base interactions energy: -408.052 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.006 local terms energy: -158.276220 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -50.207 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: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -511.724981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.724981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.600665 (E_RNA) where: Base-Base interactions energy: -379.251 where: short stacking energy: -145.618 Base-Backbone interact. energy: -0.005 local terms energy: -134.227195 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -507.386246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.386246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.991272 (E_RNA) where: Base-Base interactions energy: -370.638 where: short stacking energy: -134.949 Base-Backbone interact. energy: -0.391 local terms energy: -141.715931 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.754 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -531.829905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.829905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.108712 (E_RNA) where: Base-Base interactions energy: -402.854 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.008 local terms energy: -129.247215 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -50.259 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: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -473.616328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.616328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.561330 (E_RNA) where: Base-Base interactions energy: -340.226 where: short stacking energy: -133.250 Base-Backbone interact. energy: 0.542 local terms energy: -138.876631 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -583.823888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.823888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.223750 (E_RNA) where: Base-Base interactions energy: -423.391 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.001 local terms energy: -160.832400 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -49.656 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: 199 Temperature: 0.950000 Total energy: -581.207606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.207606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.486499 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.588 local terms energy: -155.556125 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -50.237 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: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -579.951552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.951552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.185331 (E_RNA) where: Base-Base interactions energy: -420.368 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.003 local terms energy: -159.814635 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.269 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -577.367107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.367107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.810705 (E_RNA) where: Base-Base interactions energy: -416.980 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.041 local terms energy: -160.789294 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -561.697035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.697035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.917450 (E_RNA) where: Base-Base interactions energy: -405.086 where: short stacking energy: -154.968 Base-Backbone interact. energy: -0.002 local terms energy: -157.164926 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -562.311663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.311663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.629438 (E_RNA) where: Base-Base interactions energy: -414.090 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.008 local terms energy: -148.531794 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -48.840 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: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -540.178841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.178841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.233994 (E_RNA) where: Base-Base interactions energy: -393.799 where: short stacking energy: -141.733 Base-Backbone interact. energy: -0.002 local terms energy: -146.432940 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -47.914 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: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -541.487768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.487768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.152986 (E_RNA) where: Base-Base interactions energy: -389.340 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.002 local terms energy: -153.165990 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -502.614720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.614720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.275269 (E_RNA) where: Base-Base interactions energy: -373.871 where: short stacking energy: -138.033 Base-Backbone interact. energy: 0.374 local terms energy: -131.490669 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -472.552971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.552971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.831834 (E_RNA) where: Base-Base interactions energy: -353.972 where: short stacking energy: -134.463 Base-Backbone interact. energy: 4.728 local terms energy: -123.587504 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -30.582 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: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -598.915982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.915982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.086900 (E_RNA) where: Base-Base interactions energy: -428.080 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.002 local terms energy: -171.004754 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -50.296 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: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -578.506057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.506057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.009293 (E_RNA) where: Base-Base interactions energy: -425.533 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.240 local terms energy: -153.237052 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -47.796 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: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -574.355893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.355893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.516508 (E_RNA) where: Base-Base interactions energy: -415.796 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.006 local terms energy: -158.714699 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -48.132 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: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -581.290547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.290547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.710980 (E_RNA) where: Base-Base interactions energy: -416.261 where: short stacking energy: -158.684 Base-Backbone interact. energy: -0.001 local terms energy: -165.449348 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -569.856677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.856677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.150809 (E_RNA) where: Base-Base interactions energy: -418.300 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.002 local terms energy: -151.849566 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -50.095 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: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -567.961172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.961172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.632240 (E_RNA) where: Base-Base interactions energy: -415.814 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.001 local terms energy: -152.817437 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -48.707 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: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -548.083802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.083802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.463743 (E_RNA) where: Base-Base interactions energy: -401.275 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.042 local terms energy: -147.495822 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -544.046980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.046980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.612857 (E_RNA) where: Base-Base interactions energy: -395.220 where: short stacking energy: -144.657 Base-Backbone interact. energy: -0.001 local terms energy: -150.874676 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -489.482588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.482588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.418365 (E_RNA) where: Base-Base interactions energy: -370.598 where: short stacking energy: -132.391 Base-Backbone interact. energy: 3.660 local terms energy: -127.313359 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.833 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -467.062895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.062895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.034941 (E_RNA) where: Base-Base interactions energy: -370.638 where: short stacking energy: -132.428 Base-Backbone interact. energy: -0.347 local terms energy: -97.050117 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -34.646 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: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -601.204495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.204495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.626097 (E_RNA) where: Base-Base interactions energy: -429.524 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.002 local terms energy: -172.100815 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -589.008636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.008636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.169494 (E_RNA) where: Base-Base interactions energy: -423.664 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.042 local terms energy: -165.463559 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -575.790403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.790403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.098102 (E_RNA) where: Base-Base interactions energy: -425.221 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.001 local terms energy: -150.876401 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -48.033 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: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -568.070552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.070552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.308507 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.001 local terms energy: -153.009211 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -48.086 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: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -572.832574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.832574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.105873 (E_RNA) where: Base-Base interactions energy: -415.705 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.032 local terms energy: -157.369034 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.018 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: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -551.391152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.391152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.794291 (E_RNA) where: Base-Base interactions energy: -405.329 where: short stacking energy: -151.147 Base-Backbone interact. energy: -0.019 local terms energy: -146.445385 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -47.427 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -557.265958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.265958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.149748 (E_RNA) where: Base-Base interactions energy: -397.468 where: short stacking energy: -152.914 Base-Backbone interact. energy: -0.001 local terms energy: -160.680763 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -496.029924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.029924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.138721 (E_RNA) where: Base-Base interactions energy: -372.188 where: short stacking energy: -134.147 Base-Backbone interact. energy: -0.036 local terms energy: -125.914476 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -555.957470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.957470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.524568 (E_RNA) where: Base-Base interactions energy: -405.226 where: short stacking energy: -151.314 Base-Backbone interact. energy: -0.134 local terms energy: -151.164721 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -47.501 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: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -478.454206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.454206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.115003 (E_RNA) where: Base-Base interactions energy: -358.502 where: short stacking energy: -137.871 Base-Backbone interact. energy: 1.685 local terms energy: -122.297962 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -38.535 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: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -592.118915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.118915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.360018 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.123 local terms energy: -162.741699 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -52.863 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: 202 Temperature: 0.950000 Total energy: -589.700022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.700022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.974029 (E_RNA) where: Base-Base interactions energy: -419.870 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.001 local terms energy: -170.194378 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -568.226615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.226615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.478272 (E_RNA) where: Base-Base interactions energy: -417.776 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.021 local terms energy: -150.680893 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -48.375 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: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -571.362142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.362142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.737664 (E_RNA) where: Base-Base interactions energy: -413.193 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.000 local terms energy: -158.544813 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -559.245967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.245967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.857650 (E_RNA) where: Base-Base interactions energy: -412.429 where: short stacking energy: -160.222 Base-Backbone interact. energy: 0.224 local terms energy: -147.886609 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -567.205091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.205091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.899248 (E_RNA) where: Base-Base interactions energy: -418.530 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.000 local terms energy: -149.369282 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -51.595 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: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -555.104588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.104588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.435639 (E_RNA) where: Base-Base interactions energy: -412.440 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.004 local terms energy: -142.991387 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -507.367327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.367327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.032029 (E_RNA) where: Base-Base interactions energy: -370.183 where: short stacking energy: -141.246 Base-Backbone interact. energy: -0.185 local terms energy: -138.663632 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -527.550932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.550932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.171680 (E_RNA) where: Base-Base interactions energy: -383.491 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.017 local terms energy: -144.663810 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -47.500 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: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -475.334334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.334334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.152270 (E_RNA) where: Base-Base interactions energy: -352.056 where: short stacking energy: -132.437 Base-Backbone interact. energy: -0.239 local terms energy: -126.857442 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -598.773426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.773426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.010462 (E_RNA) where: Base-Base interactions energy: -428.197 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.238 local terms energy: -170.574552 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -51.426 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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -589.211299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.211299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.416280 (E_RNA) where: Base-Base interactions energy: -433.277 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.001 local terms energy: -156.138575 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -48.752 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: 203 Temperature: 1.000000 Total energy: -574.934721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.934721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.400110 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -158.865 Base-Backbone interact. energy: -0.366 local terms energy: -156.384191 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -49.604 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: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -584.046575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.046575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.468674 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.001 local terms energy: -154.886236 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -551.644147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.644147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.950398 (E_RNA) where: Base-Base interactions energy: -405.906 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.030 local terms energy: -146.013882 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -47.251 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: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -554.435647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.435647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.054429 (E_RNA) where: Base-Base interactions energy: -411.058 where: short stacking energy: -155.994 Base-Backbone interact. energy: -0.002 local terms energy: -143.994125 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -568.628936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.628936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.867148 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.000 local terms energy: -156.327610 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -47.864 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: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -512.034981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.034981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.756599 (E_RNA) where: Base-Base interactions energy: -389.422 where: short stacking energy: -144.846 Base-Backbone interact. energy: -0.231 local terms energy: -124.568934 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -520.407530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.407530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.892336 (E_RNA) where: Base-Base interactions energy: -385.795 where: short stacking energy: -143.117 Base-Backbone interact. energy: -0.005 local terms energy: -135.092491 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -48.658 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: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -472.581260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.581260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.052207 (E_RNA) where: Base-Base interactions energy: -349.621 where: short stacking energy: -117.330 Base-Backbone interact. energy: -1.006 local terms energy: -125.424751 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -594.669180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.669180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.101450 (E_RNA) where: Base-Base interactions energy: -425.492 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.006 local terms energy: -169.603352 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -50.881 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: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -594.519993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.519993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.895430 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.001 local terms energy: -165.281679 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -49.348 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: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -579.197056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.197056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.340841 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.006 local terms energy: -158.739348 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -51.691 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: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -584.255728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.255728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.552797 (E_RNA) where: Base-Base interactions energy: -427.503 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.002 local terms energy: -157.048005 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -49.079 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: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -561.133182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.133182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.471948 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -152.957 Base-Backbone interact. energy: -0.028 local terms energy: -155.418841 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -558.265407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.265407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.928920 (E_RNA) where: Base-Base interactions energy: -407.754 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.631 local terms energy: -150.544179 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -47.783 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: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -556.053055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.053055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.774217 (E_RNA) where: Base-Base interactions energy: -409.304 where: short stacking energy: -158.915 Base-Backbone interact. energy: 0.019 local terms energy: -148.551984 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -511.569489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.569489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.312114 (E_RNA) where: Base-Base interactions energy: -381.530 where: short stacking energy: -139.135 Base-Backbone interact. energy: 0.249 local terms energy: -133.009367 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -527.250651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.250651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.182213 (E_RNA) where: Base-Base interactions energy: -394.370 where: short stacking energy: -155.470 Base-Backbone interact. energy: -0.023 local terms energy: -133.788889 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -471.840176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.840176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.909522 (E_RNA) where: Base-Base interactions energy: -365.540 where: short stacking energy: -130.367 Base-Backbone interact. energy: -1.578 local terms energy: -108.791860 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -9.626 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -592.992893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.992893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.422340 (E_RNA) where: Base-Base interactions energy: -422.385 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.001 local terms energy: -171.036722 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -52.487 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: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -585.568796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.568796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.207994 (E_RNA) where: Base-Base interactions energy: -415.318 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.026 local terms energy: -170.863322 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -577.767610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.767610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.992020 (E_RNA) where: Base-Base interactions energy: -417.978 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.239 local terms energy: -159.775005 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -48.223 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: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -574.538345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.538345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.905986 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.005 local terms energy: -156.659106 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -563.449949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.449949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.889826 (E_RNA) where: Base-Base interactions energy: -410.289 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.051 local terms energy: -153.550414 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -562.183302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.183302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.494188 (E_RNA) where: Base-Base interactions energy: -400.984 where: short stacking energy: -151.637 Base-Backbone interact. energy: -0.001 local terms energy: -162.137755 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -539.097985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.097985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.823820 (E_RNA) where: Base-Base interactions energy: -395.849 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.001 local terms energy: -143.973509 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -553.022095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.022095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.088582 (E_RNA) where: Base-Base interactions energy: -412.894 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.046 local terms energy: -140.148816 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -51.712 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: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -493.477110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.477110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.970806 (E_RNA) where: Base-Base interactions energy: -373.774 where: short stacking energy: -140.487 Base-Backbone interact. energy: -0.209 local terms energy: -122.977689 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -486.996761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.996761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.103824 (E_RNA) where: Base-Base interactions energy: -369.420 where: short stacking energy: -137.465 Base-Backbone interact. energy: 3.160 local terms energy: -121.843263 where: bonds (distance) C4'-P energy: -2.979 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -589.515345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.515345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.804435 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.004 local terms energy: -168.673173 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -52.589 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: 206 Temperature: 0.950000 Total energy: -590.359569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.359569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186653 (E_RNA) where: Base-Base interactions energy: -426.477 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.280 local terms energy: -164.429301 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -567.216828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.216828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.431672 (E_RNA) where: Base-Base interactions energy: -414.514 where: short stacking energy: -155.887 Base-Backbone interact. energy: -0.046 local terms energy: -152.871253 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -49.751 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: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -578.406783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.406783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.664027 (E_RNA) where: Base-Base interactions energy: -419.074 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.000 local terms energy: -159.589257 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -49.419 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: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -562.742152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.742152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.393277 (E_RNA) where: Base-Base interactions energy: -407.723 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.578 local terms energy: -155.393234 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -557.560992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.560992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.083545 (E_RNA) where: Base-Base interactions energy: -402.099 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.002 local terms energy: -155.982452 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -542.916973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.916973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.456402 (E_RNA) where: Base-Base interactions energy: -401.157 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.254 local terms energy: -142.045333 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -538.623510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.623510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.147609 (E_RNA) where: Base-Base interactions energy: -401.588 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.575 local terms energy: -136.984916 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -491.474241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.474241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.111928 (E_RNA) where: Base-Base interactions energy: -373.707 where: short stacking energy: -131.977 Base-Backbone interact. energy: -1.348 local terms energy: -117.056731 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -512.937521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.937521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.106199 (E_RNA) where: Base-Base interactions energy: -373.472 where: short stacking energy: -136.808 Base-Backbone interact. energy: -0.011 local terms energy: -140.043096 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -596.595663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.595663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.980671 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.001 local terms energy: -168.022530 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.299 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: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -587.956267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.956267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.005394 (E_RNA) where: Base-Base interactions energy: -429.964 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.001 local terms energy: -158.040285 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -48.875 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: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -577.265372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.265372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.775027 (E_RNA) where: Base-Base interactions energy: -417.999 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.001 local terms energy: -159.774553 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -572.336364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.336364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.517350 (E_RNA) where: Base-Base interactions energy: -427.580 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.003 local terms energy: -144.935184 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -49.735 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: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -555.310874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.310874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.568868 (E_RNA) where: Base-Base interactions energy: -409.569 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.002 local terms energy: -145.997292 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -48.889 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: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -561.757206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.757206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.928599 (E_RNA) where: Base-Base interactions energy: -412.899 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.001 local terms energy: -149.028988 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -48.492 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: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -548.893041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.893041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.996755 (E_RNA) where: Base-Base interactions energy: -400.252 where: short stacking energy: -150.223 Base-Backbone interact. energy: -0.220 local terms energy: -148.524185 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -47.078 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: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -535.237365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.237365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.362639 (E_RNA) where: Base-Base interactions energy: -399.955 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.003 local terms energy: -135.404339 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -47.426 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: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -482.325336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.325336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.005558 (E_RNA) where: Base-Base interactions energy: -366.785 where: short stacking energy: -136.702 Base-Backbone interact. energy: 4.306 local terms energy: -123.526828 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -42.114 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: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -485.015560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.015560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.194258 (E_RNA) where: Base-Base interactions energy: -352.154 where: short stacking energy: -127.441 Base-Backbone interact. energy: 0.450 local terms energy: -134.627171 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -588.899365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.899365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.050653 (E_RNA) where: Base-Base interactions energy: -420.400 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.002 local terms energy: -168.648284 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -50.806 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: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -590.103708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.103708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.468139 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.001 local terms energy: -164.063646 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -49.644 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: 208 Temperature: 1.000000 Total energy: -578.675664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.675664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.205259 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.010 local terms energy: -167.886820 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -571.831587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.831587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.281828 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -159.266 Base-Backbone interact. energy: -0.002 local terms energy: -153.204656 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -559.704893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.704893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.531411 (E_RNA) where: Base-Base interactions energy: -397.402 where: short stacking energy: -152.620 Base-Backbone interact. energy: -0.001 local terms energy: -163.128756 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -558.729495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.729495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.062810 (E_RNA) where: Base-Base interactions energy: -401.809 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.014 local terms energy: -157.240253 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -48.507 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: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -551.845637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.845637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.268839 (E_RNA) where: Base-Base interactions energy: -405.037 where: short stacking energy: -157.414 Base-Backbone interact. energy: -0.001 local terms energy: -147.230864 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -47.933 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: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -544.634100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.634100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.697199 (E_RNA) where: Base-Base interactions energy: -403.854 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.003 local terms energy: -141.840076 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.855 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: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -506.199861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.199861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.452182 (E_RNA) where: Base-Base interactions energy: -386.660 where: short stacking energy: -139.961 Base-Backbone interact. energy: 0.033 local terms energy: -120.422945 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -470.150600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.150600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.388239 (E_RNA) where: Base-Base interactions energy: -351.780 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.504 local terms energy: -119.103875 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -599.182945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.182945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.446567 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -168.616 Base-Backbone interact. energy: 0.312 local terms energy: -168.889156 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -53.239 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: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -585.710889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.915037 (E_RNA) where: Base-Base interactions energy: -418.766 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.003 local terms energy: -167.539460 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -574.922678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.922678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.270682 (E_RNA) where: Base-Base interactions energy: -414.563 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.001 local terms energy: -160.706578 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -49.636 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: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -571.651115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.651115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124952 (E_RNA) where: Base-Base interactions energy: -414.228 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.005 local terms energy: -157.892663 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -564.822872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.822872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.129920 (E_RNA) where: Base-Base interactions energy: -410.920 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.576 local terms energy: -153.633087 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -559.409710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.409710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.767432 (E_RNA) where: Base-Base interactions energy: -407.744 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.005 local terms energy: -152.018014 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -555.562749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.562749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.867167 (E_RNA) where: Base-Base interactions energy: -402.496 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.004 local terms energy: -153.367938 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -49.720 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: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -527.124793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.124793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.525037 (E_RNA) where: Base-Base interactions energy: -395.263 where: short stacking energy: -145.930 Base-Backbone interact. energy: -0.060 local terms energy: -132.202310 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.156 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: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -496.943369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.943369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.003335 (E_RNA) where: Base-Base interactions energy: -369.248 where: short stacking energy: -140.803 Base-Backbone interact. energy: 0.289 local terms energy: -130.861225 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -496.315607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.315607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.749422 (E_RNA) where: Base-Base interactions energy: -365.502 where: short stacking energy: -135.918 Base-Backbone interact. energy: -0.263 local terms energy: -131.984888 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -39.716 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: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -598.054483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.054483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.212171 (E_RNA) where: Base-Base interactions energy: -428.778 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.002 local terms energy: -169.432403 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -50.364 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: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -580.225935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.225935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.324008 (E_RNA) where: Base-Base interactions energy: -426.822 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.006 local terms energy: -153.495980 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -51.237 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: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -583.287823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.287823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.489269 (E_RNA) where: Base-Base interactions energy: -415.664 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.164 local terms energy: -167.661222 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -575.796016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.796016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.980898 (E_RNA) where: Base-Base interactions energy: -412.617 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.004 local terms energy: -163.360128 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -49.122 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: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -573.321363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.321363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.637208 (E_RNA) where: Base-Base interactions energy: -411.956 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.043 local terms energy: -161.637706 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -49.827 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: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -569.298654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.298654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.707290 (E_RNA) where: Base-Base interactions energy: -420.308 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.001 local terms energy: -149.398930 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -50.380 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: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -554.853763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.853763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.329991 (E_RNA) where: Base-Base interactions energy: -409.872 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.003 local terms energy: -145.455221 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -50.164 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: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -542.565561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.565561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.836526 (E_RNA) where: Base-Base interactions energy: -398.467 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.001 local terms energy: -144.368645 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -49.070 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: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -487.378763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.378763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.604773 (E_RNA) where: Base-Base interactions energy: -372.887 where: short stacking energy: -130.034 Base-Backbone interact. energy: -1.321 local terms energy: -114.396712 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -461.047838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.047838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.510121 (E_RNA) where: Base-Base interactions energy: -347.581 where: short stacking energy: -128.503 Base-Backbone interact. energy: -0.233 local terms energy: -116.029791 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -588.011000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.011000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.183836 (E_RNA) where: Base-Base interactions energy: -426.288 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.144 local terms energy: -161.752460 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -50.080 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: 211 Temperature: 0.950000 Total energy: -582.513229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.513229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.711417 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.001 local terms energy: -155.327050 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -49.475 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: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -578.346029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.346029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.528912 (E_RNA) where: Base-Base interactions energy: -415.552 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.165 local terms energy: -163.218813 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -569.507913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.507913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.939949 (E_RNA) where: Base-Base interactions energy: -414.952 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.001 local terms energy: -154.987030 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -49.383 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: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -564.317383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.317383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.247374 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -152.752 Base-Backbone interact. energy: -0.020 local terms energy: -157.610475 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -50.787 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: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -557.645284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.645284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.287265 (E_RNA) where: Base-Base interactions energy: -407.182 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.000 local terms energy: -151.105309 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -50.311 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: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -544.132396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.132396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.856864 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.012 local terms energy: -141.921067 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -553.421785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.421785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.623722 (E_RNA) where: Base-Base interactions energy: -408.738 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.024 local terms energy: -144.862167 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -51.306 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: 211 Temperature: 1.300000 Total energy: -498.613927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.613927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.358071 (E_RNA) where: Base-Base interactions energy: -369.315 where: short stacking energy: -133.995 Base-Backbone interact. energy: 3.815 local terms energy: -133.857832 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -43.053 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: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -474.343296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.343296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.493474 (E_RNA) where: Base-Base interactions energy: -356.168 where: short stacking energy: -133.222 Base-Backbone interact. energy: 1.382 local terms energy: -126.222311 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -601.085919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.085919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.118273 (E_RNA) where: Base-Base interactions energy: -430.973 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.001 local terms energy: -170.144197 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -52.123 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: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -588.558501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.558501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.664474 (E_RNA) where: Base-Base interactions energy: -421.001 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.001 local terms energy: -167.662123 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -50.487 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: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -582.012451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.012451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.262185 (E_RNA) where: Base-Base interactions energy: -416.341 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.005 local terms energy: -166.120168 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -562.507390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.507390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.654458 (E_RNA) where: Base-Base interactions energy: -406.502 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.001 local terms energy: -156.710710 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -560.522494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.522494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.896939 (E_RNA) where: Base-Base interactions energy: -412.100 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.002 local terms energy: -148.795074 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -49.724 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: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -562.500083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.500083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.984853 (E_RNA) where: Base-Base interactions energy: -412.309 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.002 local terms energy: -150.674000 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -52.177 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: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -561.721317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.721317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.291345 (E_RNA) where: Base-Base interactions energy: -412.499 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.014 local terms energy: -149.777949 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -545.544145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.544145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.170947 (E_RNA) where: Base-Base interactions energy: -403.271 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.003 local terms energy: -142.897193 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -49.775 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: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -491.900670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.900670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.224841 (E_RNA) where: Base-Base interactions energy: -357.812 where: short stacking energy: -129.461 Base-Backbone interact. energy: -0.135 local terms energy: -135.570593 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -487.469291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.469291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.928478 (E_RNA) where: Base-Base interactions energy: -362.490 where: short stacking energy: -136.477 Base-Backbone interact. energy: 1.086 local terms energy: -131.524769 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -595.103935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.103935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.606816 (E_RNA) where: Base-Base interactions energy: -427.235 where: short stacking energy: -164.324 Base-Backbone interact. energy: 0.519 local terms energy: -168.891393 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -50.226 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: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -582.265547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.265547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.988326 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.293 local terms energy: -156.800726 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -50.357 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: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -579.482436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.482436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.901185 (E_RNA) where: Base-Base interactions energy: -424.782 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.001 local terms energy: -155.118070 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -51.285 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: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -571.342938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.342938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.794907 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.000 local terms energy: -152.074875 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -561.730788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.730788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.852702 (E_RNA) where: Base-Base interactions energy: -412.969 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.123 local terms energy: -148.761091 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -50.438 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: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -565.836715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.836715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.408589 (E_RNA) where: Base-Base interactions energy: -411.954 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.000 local terms energy: -154.454562 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -549.562510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.562510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.799285 (E_RNA) where: Base-Base interactions energy: -401.030 where: short stacking energy: -147.613 Base-Backbone interact. energy: -0.002 local terms energy: -148.767403 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -522.827365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.827365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.339593 (E_RNA) where: Base-Base interactions energy: -391.161 where: short stacking energy: -142.714 Base-Backbone interact. energy: -0.223 local terms energy: -131.955191 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -47.757 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: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -493.540157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.540157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.234556 (E_RNA) where: Base-Base interactions energy: -365.182 where: short stacking energy: -135.099 Base-Backbone interact. energy: -0.178 local terms energy: -128.874687 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -38.683 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: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -471.730572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.730572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.459346 (E_RNA) where: Base-Base interactions energy: -362.554 where: short stacking energy: -128.384 Base-Backbone interact. energy: -0.699 local terms energy: -109.206328 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -37.849 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: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -590.055565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.055565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.394630 (E_RNA) where: Base-Base interactions energy: -427.282 where: short stacking energy: -165.083 Base-Backbone interact. energy: 3.633 local terms energy: -166.744914 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -51.511 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: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -595.445475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.445475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.798067 (E_RNA) where: Base-Base interactions energy: -428.225 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.004 local terms energy: -167.568866 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -50.703 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: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -584.270790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.270790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.047438 (E_RNA) where: Base-Base interactions energy: -415.965 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.042 local terms energy: -169.040419 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -51.512 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: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -578.737521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.737521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.910306 (E_RNA) where: Base-Base interactions energy: -420.407 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.138 local terms energy: -158.365962 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -51.812 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: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -563.793956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.793956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.902529 (E_RNA) where: Base-Base interactions energy: -412.899 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.002 local terms energy: -151.001534 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -49.147 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: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -558.572273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.572273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.995712 (E_RNA) where: Base-Base interactions energy: -401.400 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.001 local terms energy: -157.594971 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -544.875069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.875069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.517910 (E_RNA) where: Base-Base interactions energy: -414.272 where: short stacking energy: -154.555 Base-Backbone interact. energy: -0.156 local terms energy: -131.090193 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -508.643983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.643983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.849588 (E_RNA) where: Base-Base interactions energy: -381.649 where: short stacking energy: -141.964 Base-Backbone interact. energy: -0.155 local terms energy: -127.045495 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -47.065 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: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -469.610763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.610763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.211122 (E_RNA) where: Base-Base interactions energy: -342.473 where: short stacking energy: -128.123 Base-Backbone interact. energy: -0.004 local terms energy: -129.921506 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -494.268989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.268989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.376686 (E_RNA) where: Base-Base interactions energy: -362.697 where: short stacking energy: -131.623 Base-Backbone interact. energy: 3.497 local terms energy: -136.177235 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -41.747 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: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -593.715204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.715204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.057429 (E_RNA) where: Base-Base interactions energy: -422.018 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.010 local terms energy: -172.029281 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -51.739 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: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -591.554570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.554570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.943598 (E_RNA) where: Base-Base interactions energy: -426.354 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.001 local terms energy: -165.588160 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -52.047 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: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -581.422238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.422238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.664255 (E_RNA) where: Base-Base interactions energy: -422.192 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.006 local terms energy: -159.465821 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -50.820 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: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -578.534613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.534613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.236846 (E_RNA) where: Base-Base interactions energy: -422.581 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.001 local terms energy: -156.655299 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -568.365367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.365367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.938393 (E_RNA) where: Base-Base interactions energy: -425.483 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.003 local terms energy: -143.452382 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -48.224 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: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -555.159397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.159397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.402513 (E_RNA) where: Base-Base interactions energy: -409.079 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.329 local terms energy: -149.416116 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.422 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -544.050208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.050208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.405254 (E_RNA) where: Base-Base interactions energy: -408.601 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.008 local terms energy: -135.795758 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -47.245 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: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -479.137192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.137192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.690902 (E_RNA) where: Base-Base interactions energy: -371.207 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.190 local terms energy: -109.294479 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -510.132310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.132310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.857988 (E_RNA) where: Base-Base interactions energy: -379.005 where: short stacking energy: -143.102 Base-Backbone interact. energy: -0.053 local terms energy: -131.799614 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -498.782461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.782461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.833636 (E_RNA) where: Base-Base interactions energy: -374.132 where: short stacking energy: -136.604 Base-Backbone interact. energy: 2.297 local terms energy: -129.999207 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -594.457204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.457204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.665254 (E_RNA) where: Base-Base interactions energy: -428.640 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.002 local terms energy: -166.023496 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -50.717 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: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -579.005520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.005520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.668846 (E_RNA) where: Base-Base interactions energy: -423.170 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.001 local terms energy: -159.003400 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.506 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -579.647884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.647884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.109357 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.004 local terms energy: -157.651447 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -50.368 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: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -575.538686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.538686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.687750 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.002 local terms energy: -154.932995 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -50.062 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: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -556.741259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.741259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.911770 (E_RNA) where: Base-Base interactions energy: -410.383 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.005 local terms energy: -147.431795 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -559.041216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.041216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.325571 (E_RNA) where: Base-Base interactions energy: -412.890 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.001 local terms energy: -146.434061 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -52.144 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: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -542.906747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.906747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.474795 (E_RNA) where: Base-Base interactions energy: -410.520 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.005 local terms energy: -132.950579 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -46.132 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: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -462.511198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.511198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.728775 (E_RNA) where: Base-Base interactions energy: -343.139 where: short stacking energy: -127.416 Base-Backbone interact. energy: -0.100 local terms energy: -125.489480 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 6.218 (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: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -498.012790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.012790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.054926 (E_RNA) where: Base-Base interactions energy: -368.973 where: short stacking energy: -138.618 Base-Backbone interact. energy: 6.464 local terms energy: -136.545979 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -36.394 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: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -474.135847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.135847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.362125 (E_RNA) where: Base-Base interactions energy: -346.316 where: short stacking energy: -123.320 Base-Backbone interact. energy: -0.629 local terms energy: -128.417011 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -592.429718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.429718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.724116 (E_RNA) where: Base-Base interactions energy: -431.971 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.001 local terms energy: -160.752367 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -589.009418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.009418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.199005 (E_RNA) where: Base-Base interactions energy: -429.153 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.006 local terms energy: -160.039657 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -48.038 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: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -576.527451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.527451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.887954 (E_RNA) where: Base-Base interactions energy: -409.940 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.004 local terms energy: -166.944207 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.129 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: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -562.800245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.800245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.959800 (E_RNA) where: Base-Base interactions energy: -418.354 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.242 local terms energy: -144.441075 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -571.008358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.008358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370707 (E_RNA) where: Base-Base interactions energy: -408.443 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.033 local terms energy: -162.894851 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -48.075 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: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -556.953242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.953242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.372168 (E_RNA) where: Base-Base interactions energy: -414.272 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.048 local terms energy: -143.051584 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -558.173733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.173733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.492264 (E_RNA) where: Base-Base interactions energy: -415.726 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.003 local terms energy: -142.763311 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -46.114 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: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -491.623461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.623461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.047964 (E_RNA) where: Base-Base interactions energy: -367.748 where: short stacking energy: -136.538 Base-Backbone interact. energy: 0.888 local terms energy: -125.187623 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -457.475314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.475314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.904600 (E_RNA) where: Base-Base interactions energy: -344.413 where: short stacking energy: -129.923 Base-Backbone interact. energy: 0.504 local terms energy: -115.995605 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -465.635157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.635157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.470015 (E_RNA) where: Base-Base interactions energy: -351.402 where: short stacking energy: -127.587 Base-Backbone interact. energy: -0.054 local terms energy: -115.014216 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -35.460 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: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -586.835394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.835394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.977284 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.001 local terms energy: -168.895595 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -51.661 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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -577.932271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.932271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.835099 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.005 local terms energy: -150.780608 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -569.655279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.655279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.768388 (E_RNA) where: Base-Base interactions energy: -415.575 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.005 local terms energy: -154.187719 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -50.272 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: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -567.173698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.173698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.315559 (E_RNA) where: Base-Base interactions energy: -419.507 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.001 local terms energy: -147.807979 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -48.303 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: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -561.035109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.035109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.458224 (E_RNA) where: Base-Base interactions energy: -406.792 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.001 local terms energy: -154.664790 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -50.385 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: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -566.539597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.539597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.930738 (E_RNA) where: Base-Base interactions energy: -410.369 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.002 local terms energy: -156.559902 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -47.804 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: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -550.136143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.136143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.002057 (E_RNA) where: Base-Base interactions energy: -402.678 where: short stacking energy: -155.957 Base-Backbone interact. energy: -0.003 local terms energy: -148.321415 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -495.336686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.336686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.107195 (E_RNA) where: Base-Base interactions energy: -373.182 where: short stacking energy: -137.186 Base-Backbone interact. energy: -0.191 local terms energy: -122.734859 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -490.755510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.755510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.340580 (E_RNA) where: Base-Base interactions energy: -360.178 where: short stacking energy: -127.409 Base-Backbone interact. energy: -0.209 local terms energy: -130.953316 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -39.394 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: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -504.810431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.810431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.043143 (E_RNA) where: Base-Base interactions energy: -369.970 where: short stacking energy: -140.233 Base-Backbone interact. energy: -0.576 local terms energy: -137.548335 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -600.130929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.130929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.223271 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.002 local terms energy: -170.293357 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.416 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: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -584.144281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.690887 (E_RNA) where: Base-Base interactions energy: -416.481 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.014 local terms energy: -168.197953 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -572.482154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.482154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.869866 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.077 local terms energy: -162.408686 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.241 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: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -574.229579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.229579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.698056 (E_RNA) where: Base-Base interactions energy: -414.300 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.003 local terms energy: -160.394466 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -558.676289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.676289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.943520 (E_RNA) where: Base-Base interactions energy: -406.229 where: short stacking energy: -149.566 Base-Backbone interact. energy: -0.010 local terms energy: -152.705337 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -46.894 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: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -560.996703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.996703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.364757 (E_RNA) where: Base-Base interactions energy: -406.228 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.007 local terms energy: -155.130011 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -51.872 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: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -553.974038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.974038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.365523 (E_RNA) where: Base-Base interactions energy: -398.298 where: short stacking energy: -151.235 Base-Backbone interact. energy: -0.005 local terms energy: -156.063028 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -48.122 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: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -499.184514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.184514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.802831 (E_RNA) where: Base-Base interactions energy: -369.005 where: short stacking energy: -133.439 Base-Backbone interact. energy: 0.022 local terms energy: -131.820158 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -481.112916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.112916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.969137 (E_RNA) where: Base-Base interactions energy: -364.092 where: short stacking energy: -128.916 Base-Backbone interact. energy: -0.164 local terms energy: -118.712396 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -514.579926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.579926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.160716 (E_RNA) where: Base-Base interactions energy: -388.806 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.001 local terms energy: -128.066157 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -583.439350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.439350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.570414 (E_RNA) where: Base-Base interactions energy: -417.389 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.000 local terms energy: -170.055596 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.874 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -583.341413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.341413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.442245 (E_RNA) where: Base-Base interactions energy: -423.282 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.003 local terms energy: -160.156794 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -45.453 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: 220 Temperature: 1.000000 Total energy: -573.787198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.087144 (E_RNA) where: Base-Base interactions energy: -421.938 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.004 local terms energy: -152.144949 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -49.209 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: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -569.731433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.731433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.849213 (E_RNA) where: Base-Base interactions energy: -406.435 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.004 local terms energy: -163.427074 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -559.432137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.432137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.706043 (E_RNA) where: Base-Base interactions energy: -420.502 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.003 local terms energy: -139.200955 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -49.391 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: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -562.776434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.776434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.121964 (E_RNA) where: Base-Base interactions energy: -419.152 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.001 local terms energy: -143.968703 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -48.621 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: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -508.557089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.557089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.171508 (E_RNA) where: Base-Base interactions energy: -380.706 where: short stacking energy: -142.995 Base-Backbone interact. energy: 0.058 local terms energy: -130.523541 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -548.949710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.949710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.247367 (E_RNA) where: Base-Base interactions energy: -402.330 where: short stacking energy: -156.607 Base-Backbone interact. energy: -0.002 local terms energy: -146.916161 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.647 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: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -536.980292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.980292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.424042 (E_RNA) where: Base-Base interactions energy: -392.695 where: short stacking energy: -152.401 Base-Backbone interact. energy: -0.002 local terms energy: -144.727251 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -47.972 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -478.904871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.904871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.425339 (E_RNA) where: Base-Base interactions energy: -338.951 where: short stacking energy: -133.229 Base-Backbone interact. energy: -0.070 local terms energy: -141.404079 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -586.096906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.096906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.288613 (E_RNA) where: Base-Base interactions energy: -431.900 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.002 local terms energy: -156.728788 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -581.160705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.160705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.323699 (E_RNA) where: Base-Base interactions energy: -415.203 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.417 local terms energy: -165.703152 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -50.579 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: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -590.686821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.686821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.962871 (E_RNA) where: Base-Base interactions energy: -425.892 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.001 local terms energy: -165.070694 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -51.307 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: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -565.581742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.581742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.125342 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.064 local terms energy: -152.570434 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -50.803 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: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -564.032410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.032410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.187158 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -150.401 Base-Backbone interact. energy: -0.003 local terms energy: -150.351906 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -48.107 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: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -559.809619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.809619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.168653 (E_RNA) where: Base-Base interactions energy: -410.192 where: short stacking energy: -158.962 Base-Backbone interact. energy: 0.991 local terms energy: -150.967480 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -49.008 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: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -494.541242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.541242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.943115 (E_RNA) where: Base-Base interactions energy: -360.346 where: short stacking energy: -138.044 Base-Backbone interact. energy: 0.322 local terms energy: -136.919019 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -538.795760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.795760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.361434 (E_RNA) where: Base-Base interactions energy: -390.396 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.003 local terms energy: -149.769239 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -530.372062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.372062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.487767 (E_RNA) where: Base-Base interactions energy: -391.792 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.005 local terms energy: -139.690015 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -503.629615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.629615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.645902 (E_RNA) where: Base-Base interactions energy: -382.647 where: short stacking energy: -140.272 Base-Backbone interact. energy: 0.857 local terms energy: -122.855281 where: bonds (distance) C4'-P energy: -9.298 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -587.361510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.361510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.578492 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.000 local terms energy: -163.549864 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -52.287 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: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -577.782657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.782657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.109765 (E_RNA) where: Base-Base interactions energy: -427.187 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.001 local terms energy: -152.614247 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -574.239491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.239491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.381948 (E_RNA) where: Base-Base interactions energy: -426.800 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.177 local terms energy: -147.405396 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -48.576 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: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -570.783147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.783147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.950370 (E_RNA) where: Base-Base interactions energy: -410.263 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.123 local terms energy: -160.564364 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -47.835 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: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -565.797170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.797170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.392929 (E_RNA) where: Base-Base interactions energy: -418.731 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.650 local terms energy: -150.093151 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -558.806754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.806754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.146185 (E_RNA) where: Base-Base interactions energy: -403.728 where: short stacking energy: -160.526 Base-Backbone interact. energy: -0.001 local terms energy: -155.781762 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -538.078142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.078142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.750195 (E_RNA) where: Base-Base interactions energy: -398.285 where: short stacking energy: -151.829 Base-Backbone interact. energy: -0.009 local terms energy: -141.525918 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -501.816916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.816916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.684279 (E_RNA) where: Base-Base interactions energy: -374.843 where: short stacking energy: -125.398 Base-Backbone interact. energy: 2.682 local terms energy: -130.522553 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -36.943 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -499.516776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.516776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.462702 (E_RNA) where: Base-Base interactions energy: -368.893 where: short stacking energy: -136.014 Base-Backbone interact. energy: -0.038 local terms energy: -131.531918 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -38.209 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: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -516.829596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.829596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.230928 (E_RNA) where: Base-Base interactions energy: -384.318 where: short stacking energy: -143.797 Base-Backbone interact. energy: -0.019 local terms energy: -132.893653 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -44.936 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: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -591.287027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.287027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.688693 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.001 local terms energy: -165.131746 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -51.056 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: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -587.232033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.232033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.763559 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.009 local terms energy: -162.998163 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -52.507 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: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -573.474376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.474376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.691824 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.041 local terms energy: -152.609115 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -563.740002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.740002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.009676 (E_RNA) where: Base-Base interactions energy: -412.514 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.008 local terms energy: -153.222509 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -561.389776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.389776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.967930 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.002 local terms energy: -149.168637 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -50.799 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: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -555.187544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.187544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.246276 (E_RNA) where: Base-Base interactions energy: -407.408 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.029 local terms energy: -147.808513 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -47.963 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: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -538.095682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.095682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.732251 (E_RNA) where: Base-Base interactions energy: -387.131 where: short stacking energy: -152.028 Base-Backbone interact. energy: -0.001 local terms energy: -151.600392 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -48.739 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: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -498.295499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.295499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.586952 (E_RNA) where: Base-Base interactions energy: -364.073 where: short stacking energy: -135.295 Base-Backbone interact. energy: -0.003 local terms energy: -135.511706 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -478.249459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.249459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.252248 (E_RNA) where: Base-Base interactions energy: -359.017 where: short stacking energy: -133.498 Base-Backbone interact. energy: 1.838 local terms energy: -123.072844 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 2.003 (S_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: 223 Temperature: 1.350000 Total energy: -503.084093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.084093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.408757 (E_RNA) where: Base-Base interactions energy: -381.966 where: short stacking energy: -143.396 Base-Backbone interact. energy: -0.003 local terms energy: -121.439021 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -49.027 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: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -599.701078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.701078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.903682 (E_RNA) where: Base-Base interactions energy: -436.519 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.008 local terms energy: -163.376484 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -52.665 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: 224 Temperature: 0.950000 Total energy: -584.290783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.290783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.436215 (E_RNA) where: Base-Base interactions energy: -425.226 where: short stacking energy: -171.392 Base-Backbone interact. energy: -0.216 local terms energy: -158.994301 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -48.387 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: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -580.896830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.896830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.439729 (E_RNA) where: Base-Base interactions energy: -423.734 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.042 local terms energy: -157.662902 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -577.268326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.268326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.627726 (E_RNA) where: Base-Base interactions energy: -414.404 where: short stacking energy: -156.659 Base-Backbone interact. energy: -0.000 local terms energy: -163.223666 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -48.839 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: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -558.405275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.405275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.521928 (E_RNA) where: Base-Base interactions energy: -405.892 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.001 local terms energy: -152.629331 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -47.552 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: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -546.528745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.528745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.951682 (E_RNA) where: Base-Base interactions energy: -400.901 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.064 local terms energy: -145.985887 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -510.234552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.234552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.753555 (E_RNA) where: Base-Base interactions energy: -380.865 where: short stacking energy: -136.784 Base-Backbone interact. energy: 2.941 local terms energy: -132.828987 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -39.379 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: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -532.387846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.387846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.581637 (E_RNA) where: Base-Base interactions energy: -402.559 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.107 local terms energy: -129.915766 where: bonds (distance) C4'-P energy: -5.934 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -47.843 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: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -518.241052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.241052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.985409 (E_RNA) where: Base-Base interactions energy: -385.378 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.011 local terms energy: -133.596151 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -47.946 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: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -481.435047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.435047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.383306 (E_RNA) where: Base-Base interactions energy: -345.186 where: short stacking energy: -123.520 Base-Backbone interact. energy: -0.750 local terms energy: -137.447295 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -599.136154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.136154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.307778 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.043 local terms energy: -173.141913 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -48.768 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: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -585.016487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.016487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.375839 (E_RNA) where: Base-Base interactions energy: -425.008 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.321 local terms energy: -160.047105 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -50.451 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: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -575.053991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.053991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.321010 (E_RNA) where: Base-Base interactions energy: -420.409 where: short stacking energy: -161.028 Base-Backbone interact. energy: 0.738 local terms energy: -155.649895 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -50.992 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: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -573.071414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.071414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.579633 (E_RNA) where: Base-Base interactions energy: -414.136 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.001 local terms energy: -159.442387 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.365 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: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -564.435470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.435470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.578259 (E_RNA) where: Base-Base interactions energy: -409.768 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.008 local terms energy: -154.801473 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -47.977 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: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -553.523139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.523139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.676147 (E_RNA) where: Base-Base interactions energy: -411.296 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.128 local terms energy: -142.252007 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -506.023957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.023957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.539772 (E_RNA) where: Base-Base interactions energy: -370.326 where: short stacking energy: -137.132 Base-Backbone interact. energy: -0.308 local terms energy: -136.905910 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -38.849 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: 225 Temperature: 1.250000 Total energy: -527.905408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.905408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.311956 (E_RNA) where: Base-Base interactions energy: -401.675 where: short stacking energy: -152.443 Base-Backbone interact. energy: -0.008 local terms energy: -126.629226 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -47.981 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: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -539.983137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.983137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.597272 (E_RNA) where: Base-Base interactions energy: -400.615 where: short stacking energy: -153.533 Base-Backbone interact. energy: -0.011 local terms energy: -143.481565 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -476.174683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.174683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.191981 (E_RNA) where: Base-Base interactions energy: -360.229 where: short stacking energy: -125.338 Base-Backbone interact. energy: 0.372 local terms energy: -117.334438 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -581.255548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.255548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.465207 (E_RNA) where: Base-Base interactions energy: -417.769 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.000 local terms energy: -163.695569 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -47.444 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: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -583.022649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.022649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.116653 (E_RNA) where: Base-Base interactions energy: -424.207 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.001 local terms energy: -158.908343 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -50.309 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: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -580.552163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.552163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.879838 (E_RNA) where: Base-Base interactions energy: -414.556 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.000 local terms energy: -166.323550 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -50.714 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: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -566.210946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.210946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.404804 (E_RNA) where: Base-Base interactions energy: -416.324 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.027 local terms energy: -150.719515 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -575.830070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.830070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.898153 (E_RNA) where: Base-Base interactions energy: -418.536 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.003 local terms energy: -157.359706 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -46.967 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: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -550.867236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.867236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.128712 (E_RNA) where: Base-Base interactions energy: -404.937 where: short stacking energy: -155.822 Base-Backbone interact. energy: 0.540 local terms energy: -146.731322 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -48.351 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: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -556.432759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.432759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.436027 (E_RNA) where: Base-Base interactions energy: -413.940 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.011 local terms energy: -142.485772 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.003 (S_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: -509.673627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.673627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.483059 (E_RNA) where: Base-Base interactions energy: -382.512 where: short stacking energy: -135.931 Base-Backbone interact. energy: 0.433 local terms energy: -128.404582 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -37.523 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: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -536.175680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.175680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.353255 (E_RNA) where: Base-Base interactions energy: -399.517 where: short stacking energy: -149.257 Base-Backbone interact. energy: -0.222 local terms energy: -140.232465 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.617 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -470.509377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.509377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.014137 (E_RNA) where: Base-Base interactions energy: -351.034 where: short stacking energy: -129.532 Base-Backbone interact. energy: 3.054 local terms energy: -125.034358 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -39.490 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: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -587.368649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.368649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.508789 (E_RNA) where: Base-Base interactions energy: -429.556 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.004 local terms energy: -157.948843 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -50.625 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: 227 Temperature: 0.950000 Total energy: -598.082285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.082285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.406390 (E_RNA) where: Base-Base interactions energy: -428.403 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.001 local terms energy: -170.002328 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -576.451489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.451489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.888118 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.001 local terms energy: -156.381917 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -569.539471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.539471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.311326 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.208 local terms energy: -145.132987 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -48.137 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: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -562.995869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.995869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.206440 (E_RNA) where: Base-Base interactions energy: -417.206 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.015 local terms energy: -147.620256 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -553.917523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.917523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.060945 (E_RNA) where: Base-Base interactions energy: -403.784 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.013 local terms energy: -150.263881 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -49.392 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: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -549.691108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.691108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.023527 (E_RNA) where: Base-Base interactions energy: -406.580 where: short stacking energy: -153.127 Base-Backbone interact. energy: -0.095 local terms energy: -143.347914 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.498 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: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -537.977857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.977857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.872128 (E_RNA) where: Base-Base interactions energy: -397.510 where: short stacking energy: -150.553 Base-Backbone interact. energy: -0.005 local terms energy: -144.064393 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.708 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -490.163930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.163930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.824444 (E_RNA) where: Base-Base interactions energy: -363.400 where: short stacking energy: -128.640 Base-Backbone interact. energy: 0.708 local terms energy: -128.132186 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -37.310 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: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -450.890535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.890535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.129553 (E_RNA) where: Base-Base interactions energy: -326.439 where: short stacking energy: -114.620 Base-Backbone interact. energy: 1.706 local terms energy: -129.396095 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 3.239 (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: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -588.734546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.734546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.775106 (E_RNA) where: Base-Base interactions energy: -425.064 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.245 local terms energy: -163.466345 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -50.169 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: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -592.524395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.524395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.736793 (E_RNA) where: Base-Base interactions energy: -427.975 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.003 local terms energy: -164.759056 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -47.971 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: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -574.341403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.341403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.546738 (E_RNA) where: Base-Base interactions energy: -416.340 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.124 local terms energy: -158.082323 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -51.245 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: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -562.020779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.020779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.299869 (E_RNA) where: Base-Base interactions energy: -402.233 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.002 local terms energy: -160.065099 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -50.673 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: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -558.183025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.183025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.686740 (E_RNA) where: Base-Base interactions energy: -401.614 where: short stacking energy: -159.211 Base-Backbone interact. energy: -0.014 local terms energy: -157.058934 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -559.921889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.921889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.195157 (E_RNA) where: Base-Base interactions energy: -413.633 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.001 local terms energy: -146.561443 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.732 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: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -545.905094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.905094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.250429 (E_RNA) where: Base-Base interactions energy: -402.882 where: short stacking energy: -149.429 Base-Backbone interact. energy: -0.000 local terms energy: -143.754118 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -531.849928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.849928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.719675 (E_RNA) where: Base-Base interactions energy: -400.994 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.007 local terms energy: -134.754692 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -442.532940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.532940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.516909 (E_RNA) where: Base-Base interactions energy: -330.443 where: short stacking energy: -121.804 Base-Backbone interact. energy: -0.166 local terms energy: -118.908238 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 6.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -492.715785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.715785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.467508 (E_RNA) where: Base-Base interactions energy: -372.826 where: short stacking energy: -135.392 Base-Backbone interact. energy: -0.064 local terms energy: -120.576664 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -38.837 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: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -594.698945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.698945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.098105 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.001 local terms energy: -165.812770 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -49.798 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: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -590.262369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.262369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.634483 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.001 local terms energy: -166.500589 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -577.723443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.723443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.972258 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.153 local terms energy: -155.672966 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -50.661 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: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -558.137364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.137364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.585860 (E_RNA) where: Base-Base interactions energy: -412.963 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.009 local terms energy: -145.613277 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -47.217 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: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -559.176269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.176269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.624335 (E_RNA) where: Base-Base interactions energy: -413.026 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.011 local terms energy: -147.218651 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -571.701805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.701805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.063360 (E_RNA) where: Base-Base interactions energy: -417.157 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.000 local terms energy: -154.906122 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -48.613 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: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -535.854895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.854895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.382138 (E_RNA) where: Base-Base interactions energy: -389.131 where: short stacking energy: -145.364 Base-Backbone interact. energy: -0.002 local terms energy: -147.248308 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -47.139 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: 229 Temperature: 1.250000 Total energy: -532.444929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.444929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.254178 (E_RNA) where: Base-Base interactions energy: -381.054 where: short stacking energy: -142.033 Base-Backbone interact. energy: -0.042 local terms energy: -154.865912 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.708 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -464.651435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.651435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.948937 (E_RNA) where: Base-Base interactions energy: -356.160 where: short stacking energy: -128.872 Base-Backbone interact. energy: 1.512 local terms energy: -112.301145 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -496.563403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.563403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.327684 (E_RNA) where: Base-Base interactions energy: -364.978 where: short stacking energy: -135.253 Base-Backbone interact. energy: 0.031 local terms energy: -132.380058 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -46.690 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: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -594.937482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.937482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.951966 (E_RNA) where: Base-Base interactions energy: -434.666 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.000 local terms energy: -160.285181 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.014 (S_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: 230 Temperature: 0.950000 Total energy: -589.532796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.532796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.768332 (E_RNA) where: Base-Base interactions energy: -418.206 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.000 local terms energy: -171.561418 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -560.165192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.165192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.707123 (E_RNA) where: Base-Base interactions energy: -407.336 where: short stacking energy: -156.225 Base-Backbone interact. energy: -0.001 local terms energy: -153.370512 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -574.005181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.005181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.060343 (E_RNA) where: Base-Base interactions energy: -418.952 where: short stacking energy: -159.123 Base-Backbone interact. energy: 1.892 local terms energy: -157.000491 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -47.967 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: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -568.527357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.527357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.700066 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.005 local terms energy: -166.042186 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -559.152671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.152671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.678499 (E_RNA) where: Base-Base interactions energy: -407.650 where: short stacking energy: -154.197 Base-Backbone interact. energy: -0.001 local terms energy: -152.027557 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -540.422017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.422017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.839897 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -151.090 Base-Backbone interact. energy: -0.016 local terms energy: -143.869882 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -533.947835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.947835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.370214 (E_RNA) where: Base-Base interactions energy: -395.880 where: short stacking energy: -151.253 Base-Backbone interact. energy: -0.419 local terms energy: -138.071206 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -46.680 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: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -496.846107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.846107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.962383 (E_RNA) where: Base-Base interactions energy: -368.863 where: short stacking energy: -135.484 Base-Backbone interact. energy: -0.030 local terms energy: -130.562935 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -472.298159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.298159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.524236 (E_RNA) where: Base-Base interactions energy: -345.124 where: short stacking energy: -124.358 Base-Backbone interact. energy: -0.045 local terms energy: -128.355535 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -595.087357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.087357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.358647 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.004 local terms energy: -167.677604 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -49.626 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: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -572.652713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.652713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.021759 (E_RNA) where: Base-Base interactions energy: -414.895 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.011 local terms energy: -158.116118 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -48.304 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: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -584.159060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.159060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.395966 (E_RNA) where: Base-Base interactions energy: -422.781 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.003 local terms energy: -161.612441 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -47.507 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: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -578.787967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.787967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.575114 (E_RNA) where: Base-Base interactions energy: -425.983 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.575 local terms energy: -153.016949 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -50.762 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: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -569.302208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.302208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.506301 (E_RNA) where: Base-Base interactions energy: -417.365 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.680 local terms energy: -151.569252 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -548.661098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.661098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.167901 (E_RNA) where: Base-Base interactions energy: -401.318 where: short stacking energy: -159.939 Base-Backbone interact. energy: 0.697 local terms energy: -148.784884 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -561.961299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.961299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.236604 (E_RNA) where: Base-Base interactions energy: -406.537 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.001 local terms energy: -155.698232 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -49.545 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: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -506.538869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.538869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.944084 (E_RNA) where: Base-Base interactions energy: -374.087 where: short stacking energy: -130.364 Base-Backbone interact. energy: -0.110 local terms energy: -134.181161 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -544.963475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.963475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.068626 (E_RNA) where: Base-Base interactions energy: -403.305 where: short stacking energy: -150.647 Base-Backbone interact. energy: -0.003 local terms energy: -142.057379 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -473.812279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.812279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.190058 (E_RNA) where: Base-Base interactions energy: -356.322 where: short stacking energy: -130.502 Base-Backbone interact. energy: 5.501 local terms energy: -126.369066 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 3.378 (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: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -594.183413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.183413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.518973 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.000 local terms energy: -165.758719 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -579.484111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.484111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.785759 (E_RNA) where: Base-Base interactions energy: -419.933 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.000 local terms energy: -159.852820 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -585.125550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.125550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.261407 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.005 local terms energy: -164.257966 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.726 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: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -574.299948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.299948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.715313 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.001 local terms energy: -155.233083 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -564.472258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.472258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.734262 (E_RNA) where: Base-Base interactions energy: -407.695 where: short stacking energy: -156.561 Base-Backbone interact. energy: -0.001 local terms energy: -157.037664 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -50.588 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: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -546.494010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.494010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.774041 (E_RNA) where: Base-Base interactions energy: -395.995 where: short stacking energy: -146.712 Base-Backbone interact. energy: -0.010 local terms energy: -152.096126 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -550.930434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.930434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.093275 (E_RNA) where: Base-Base interactions energy: -398.543 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.241 local terms energy: -152.309487 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -50.046 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: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -514.451811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.451811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.918515 (E_RNA) where: Base-Base interactions energy: -379.650 where: short stacking energy: -143.592 Base-Backbone interact. energy: -0.073 local terms energy: -135.195041 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -43.578 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: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -531.638445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.638445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.412958 (E_RNA) where: Base-Base interactions energy: -392.271 where: short stacking energy: -145.017 Base-Backbone interact. energy: -0.003 local terms energy: -140.593701 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -448.537514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.537514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.029908 (E_RNA) where: Base-Base interactions energy: -324.346 where: short stacking energy: -124.001 Base-Backbone interact. energy: 0.563 local terms energy: -126.246370 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -586.208803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.208803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.433868 (E_RNA) where: Base-Base interactions energy: -420.967 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -165.466279 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -51.278 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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -578.772126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.772126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.979621 (E_RNA) where: Base-Base interactions energy: -420.139 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.002 local terms energy: -158.838464 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.223 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: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -584.314498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.314498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.656264 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.007 local terms energy: -162.167569 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -51.249 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: 233 Temperature: 1.050000 Total energy: -584.198960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.198960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.415285 (E_RNA) where: Base-Base interactions energy: -429.065 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.000 local terms energy: -155.350152 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -52.088 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: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -562.568422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.568422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.806180 (E_RNA) where: Base-Base interactions energy: -406.842 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.004 local terms energy: -155.960655 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -50.134 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: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -565.266555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.266555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.354939 (E_RNA) where: Base-Base interactions energy: -417.235 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.004 local terms energy: -148.116217 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -48.419 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: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -542.903526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.903526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.508439 (E_RNA) where: Base-Base interactions energy: -398.235 where: short stacking energy: -156.332 Base-Backbone interact. energy: 0.824 local terms energy: -146.164445 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -506.868005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.868005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.002839 (E_RNA) where: Base-Base interactions energy: -375.912 where: short stacking energy: -148.656 Base-Backbone interact. energy: -0.056 local terms energy: -132.034869 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -522.708911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.708911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.443052 (E_RNA) where: Base-Base interactions energy: -389.309 where: short stacking energy: -143.301 Base-Backbone interact. energy: -0.003 local terms energy: -134.131391 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -47.156 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: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -453.074139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.074139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.988895 (E_RNA) where: Base-Base interactions energy: -346.393 where: short stacking energy: -132.385 Base-Backbone interact. energy: 3.160 local terms energy: -112.755622 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 2.915 (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: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -588.869167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.869167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.109394 (E_RNA) where: Base-Base interactions energy: -430.336 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.001 local terms energy: -158.772976 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -49.952 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: 234 Temperature: 0.950000 Total energy: -584.323657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.323657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.505471 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.126 local terms energy: -164.578909 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -51.655 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: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -588.105016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.105016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.343153 (E_RNA) where: Base-Base interactions energy: -430.001 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.001 local terms energy: -158.341933 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.004 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: 234 Temperature: 1.050000 Total energy: -572.252240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.252240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.413934 (E_RNA) where: Base-Base interactions energy: -418.564 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.002 local terms energy: -153.847684 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -48.439 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: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -569.463532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.463532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.845357 (E_RNA) where: Base-Base interactions energy: -416.001 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.143 local terms energy: -153.701316 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -46.956 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: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -555.352956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.352956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.969746 (E_RNA) where: Base-Base interactions energy: -407.574 where: short stacking energy: -150.684 Base-Backbone interact. energy: -0.786 local terms energy: -147.731818 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -526.860243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.860243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.384366 (E_RNA) where: Base-Base interactions energy: -375.561 where: short stacking energy: -137.419 Base-Backbone interact. energy: -0.414 local terms energy: -151.659911 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -500.788595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.788595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.455200 (E_RNA) where: Base-Base interactions energy: -381.253 where: short stacking energy: -139.626 Base-Backbone interact. energy: 1.006 local terms energy: -122.207768 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -523.834652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.834652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.401917 (E_RNA) where: Base-Base interactions energy: -378.357 where: short stacking energy: -138.439 Base-Backbone interact. energy: -0.001 local terms energy: -146.043913 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.779 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: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -466.994064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.994064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.665929 (E_RNA) where: Base-Base interactions energy: -336.768 where: short stacking energy: -119.009 Base-Backbone interact. energy: -0.954 local terms energy: -130.944049 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -596.814725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.814725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.817657 (E_RNA) where: Base-Base interactions energy: -436.935 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.004 local terms energy: -159.879496 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.003 (S_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: 235 Temperature: 0.950000 Total energy: -584.962971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.962971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.354674 (E_RNA) where: Base-Base interactions energy: -424.275 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.002 local terms energy: -161.077074 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -574.263905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.263905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.770275 (E_RNA) where: Base-Base interactions energy: -421.514 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.001 local terms energy: -153.254995 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.465 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -576.410973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.410973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.519040 (E_RNA) where: Base-Base interactions energy: -419.556 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.064 local terms energy: -156.898614 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.482 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: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -567.496150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.496150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.590658 (E_RNA) where: Base-Base interactions energy: -415.126 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.054 local terms energy: -152.411075 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -49.022 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: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -548.206971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.206971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.646008 (E_RNA) where: Base-Base interactions energy: -407.874 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.197 local terms energy: -141.465901 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -531.272788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.272788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.162157 (E_RNA) where: Base-Base interactions energy: -386.557 where: short stacking energy: -143.936 Base-Backbone interact. energy: -0.010 local terms energy: -145.594492 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -542.666116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.666116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.289768 (E_RNA) where: Base-Base interactions energy: -402.820 where: short stacking energy: -152.039 Base-Backbone interact. energy: -0.001 local terms energy: -141.295270 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -503.541276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.541276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.116159 (E_RNA) where: Base-Base interactions energy: -382.127 where: short stacking energy: -136.671 Base-Backbone interact. energy: 3.525 local terms energy: -125.514492 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -42.144 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: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -465.225775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.225775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.274273 (E_RNA) where: Base-Base interactions energy: -337.345 where: short stacking energy: -125.798 Base-Backbone interact. energy: 0.366 local terms energy: -131.294753 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -602.969425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.969425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.720164 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.001 local terms energy: -175.706755 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -581.941264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.941264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.588851 (E_RNA) where: Base-Base interactions energy: -421.950 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.000 local terms energy: -160.638812 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.767 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: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -581.296789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.296789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.679030 (E_RNA) where: Base-Base interactions energy: -427.166 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.004 local terms energy: -154.509754 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -51.554 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: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -571.354552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.354552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.825434 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.005 local terms energy: -162.627706 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -48.625 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: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -571.627671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.627671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.799190 (E_RNA) where: Base-Base interactions energy: -415.642 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.001 local terms energy: -156.156295 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -563.094138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.094138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.403162 (E_RNA) where: Base-Base interactions energy: -407.507 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.010 local terms energy: -156.034247 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -540.989819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.989819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.675779 (E_RNA) where: Base-Base interactions energy: -405.418 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.005 local terms energy: -136.898913 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -541.599538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.599538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.764925 (E_RNA) where: Base-Base interactions energy: -394.027 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.012 local terms energy: -148.725917 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -488.609364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.609364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.688575 (E_RNA) where: Base-Base interactions energy: -356.242 where: short stacking energy: -130.171 Base-Backbone interact. energy: 1.016 local terms energy: -134.462020 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -469.548233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.548233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.306044 (E_RNA) where: Base-Base interactions energy: -346.504 where: short stacking energy: -122.911 Base-Backbone interact. energy: 1.743 local terms energy: -125.545199 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -37.788 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: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -596.270215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.270215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.450667 (E_RNA) where: Base-Base interactions energy: -427.483 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.002 local terms energy: -168.966289 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -51.699 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -581.329945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.329945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.481690 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.017 local terms energy: -159.046421 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -579.396070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.396070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.635641 (E_RNA) where: Base-Base interactions energy: -416.677 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.005 local terms energy: -162.952868 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -46.961 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: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -565.992086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.992086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.329499 (E_RNA) where: Base-Base interactions energy: -412.654 where: short stacking energy: -157.377 Base-Backbone interact. energy: -0.002 local terms energy: -155.326797 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -571.495410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.495410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.813298 (E_RNA) where: Base-Base interactions energy: -415.787 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.239 local terms energy: -155.786785 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -541.627908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.627908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.868619 (E_RNA) where: Base-Base interactions energy: -403.926 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.018 local terms energy: -138.765461 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -539.102552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.102552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.012123 (E_RNA) where: Base-Base interactions energy: -398.920 where: short stacking energy: -150.300 Base-Backbone interact. energy: -0.655 local terms energy: -140.584807 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -499.568162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.568162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.710806 (E_RNA) where: Base-Base interactions energy: -364.474 where: short stacking energy: -129.483 Base-Backbone interact. energy: -0.070 local terms energy: -138.166763 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -534.844495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.844495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.256117 (E_RNA) where: Base-Base interactions energy: -393.718 where: short stacking energy: -150.556 Base-Backbone interact. energy: -0.003 local terms energy: -141.534605 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -46.985 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: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -458.950496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.950496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.899509 (E_RNA) where: Base-Base interactions energy: -343.556 where: short stacking energy: -134.517 Base-Backbone interact. energy: 0.555 local terms energy: -119.898385 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -584.082346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.082346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.201885 (E_RNA) where: Base-Base interactions energy: -423.775 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.003 local terms energy: -160.423707 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -47.860 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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -586.940146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.940146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.157141 (E_RNA) where: Base-Base interactions energy: -416.963 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.005 local terms energy: -170.188934 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -51.544 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: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -569.645324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.645324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.983436 (E_RNA) where: Base-Base interactions energy: -419.534 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.004 local terms energy: -150.445908 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -49.925 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: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -571.956641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.956641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.999543 (E_RNA) where: Base-Base interactions energy: -414.740 where: short stacking energy: -154.674 Base-Backbone interact. energy: -0.009 local terms energy: -157.250470 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -563.557403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.557403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.138992 (E_RNA) where: Base-Base interactions energy: -411.785 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.001 local terms energy: -152.353423 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -545.359151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.359151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.754172 (E_RNA) where: Base-Base interactions energy: -402.126 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.049 local terms energy: -143.579799 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -46.355 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: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -529.301110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.301110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.580554 (E_RNA) where: Base-Base interactions energy: -394.164 where: short stacking energy: -150.944 Base-Backbone interact. energy: -0.038 local terms energy: -137.450835 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -503.861931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.861931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.433391 (E_RNA) where: Base-Base interactions energy: -376.363 where: short stacking energy: -133.526 Base-Backbone interact. energy: -0.344 local terms energy: -127.727232 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -37.781 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: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -460.406869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.406869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.822257 (E_RNA) where: Base-Base interactions energy: -340.148 where: short stacking energy: -119.477 Base-Backbone interact. energy: -0.066 local terms energy: -122.608578 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 2.415 (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: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -540.061578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.061578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.611897 (E_RNA) where: Base-Base interactions energy: -391.547 where: short stacking energy: -143.917 Base-Backbone interact. energy: -0.535 local terms energy: -148.529282 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -46.562 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: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -590.574499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.574499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.746051 (E_RNA) where: Base-Base interactions energy: -428.142 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.002 local terms energy: -162.602797 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -49.867 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: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -576.444786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.444786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.552966 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.002 local terms energy: -158.283830 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -49.982 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: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -583.964805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.964805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.382849 (E_RNA) where: Base-Base interactions energy: -421.781 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.001 local terms energy: -162.601104 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -51.592 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: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -574.196976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.196976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.836882 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.162 local terms energy: -160.504651 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -50.123 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: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -567.367051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.367051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.957651 (E_RNA) where: Base-Base interactions energy: -408.747 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.004 local terms energy: -159.207348 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -542.469377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.469377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.257235 (E_RNA) where: Base-Base interactions energy: -406.634 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.163 local terms energy: -136.470312 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -535.864024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.864024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.537011 (E_RNA) where: Base-Base interactions energy: -393.280 where: short stacking energy: -146.416 Base-Backbone interact. energy: -0.148 local terms energy: -143.109226 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -49.888 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: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -486.564302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.564302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.783949 (E_RNA) where: Base-Base interactions energy: -359.888 where: short stacking energy: -132.427 Base-Backbone interact. energy: 2.066 local terms energy: -130.961816 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -495.747056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.747056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.447400 (E_RNA) where: Base-Base interactions energy: -368.897 where: short stacking energy: -140.311 Base-Backbone interact. energy: -0.114 local terms energy: -128.436465 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -39.242 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: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -517.758212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.758212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.232420 (E_RNA) where: Base-Base interactions energy: -390.912 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.002 local terms energy: -130.165840 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -9.765 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -584.054622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.054622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.340995 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.007 local terms energy: -161.428164 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -50.727 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: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -573.851372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.851372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.073170 (E_RNA) where: Base-Base interactions energy: -415.036 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.001 local terms energy: -159.036287 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -49.555 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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -576.480724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.480724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.789387 (E_RNA) where: Base-Base interactions energy: -410.131 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.078 local terms energy: -166.580858 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -50.620 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: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -562.418476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.418476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.623860 (E_RNA) where: Base-Base interactions energy: -408.402 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.069 local terms energy: -154.152655 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -49.680 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: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -557.232969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.232969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.969911 (E_RNA) where: Base-Base interactions energy: -405.745 where: short stacking energy: -150.561 Base-Backbone interact. energy: -0.170 local terms energy: -152.055605 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -561.257306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.257306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.560395 (E_RNA) where: Base-Base interactions energy: -408.173 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.019 local terms energy: -153.367982 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -50.452 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: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -538.540338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.540338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.910105 (E_RNA) where: Base-Base interactions energy: -403.516 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.137 local terms energy: -138.432464 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -491.644569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.644569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.593810 (E_RNA) where: Base-Base interactions energy: -356.323 where: short stacking energy: -124.641 Base-Backbone interact. energy: 0.507 local terms energy: -136.777685 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -38.298 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: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -508.815158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.815158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.902761 (E_RNA) where: Base-Base interactions energy: -371.994 where: short stacking energy: -141.148 Base-Backbone interact. energy: -0.005 local terms energy: -137.903513 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -486.232107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.232107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.865829 (E_RNA) where: Base-Base interactions energy: -357.474 where: short stacking energy: -133.335 Base-Backbone interact. energy: -0.190 local terms energy: -129.202021 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -40.837 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: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -592.772208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.772208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.937612 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.156 local terms energy: -164.324807 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -50.379 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -592.977463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.977463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.102778 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.001 local terms energy: -164.748250 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -53.129 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -578.387057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.387057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.602769 (E_RNA) where: Base-Base interactions energy: -416.742 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.000 local terms energy: -161.860265 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -48.808 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: 241 Temperature: 1.050000 Total energy: -570.703541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.703541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.124546 (E_RNA) where: Base-Base interactions energy: -411.969 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.001 local terms energy: -159.154783 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -51.548 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: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -556.327611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.327611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.589237 (E_RNA) where: Base-Base interactions energy: -402.250 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.004 local terms energy: -155.433549 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -554.246650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.246650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.511084 (E_RNA) where: Base-Base interactions energy: -407.411 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.109 local terms energy: -146.991388 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -46.484 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -539.456566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.456566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.462052 (E_RNA) where: Base-Base interactions energy: -393.648 where: short stacking energy: -151.898 Base-Backbone interact. energy: -0.221 local terms energy: -148.426175 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -533.155754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.155754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.473671 (E_RNA) where: Base-Base interactions energy: -402.116 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.002 local terms energy: -131.356246 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -47.619 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: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -496.200958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.200958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.681818 (E_RNA) where: Base-Base interactions energy: -373.585 where: short stacking energy: -133.153 Base-Backbone interact. energy: -0.602 local terms energy: -122.494448 where: bonds (distance) C4'-P energy: -10.297 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -480.257190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.257190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.799967 (E_RNA) where: Base-Base interactions energy: -352.290 where: short stacking energy: -133.361 Base-Backbone interact. energy: -0.149 local terms energy: -129.361161 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -593.735715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.735715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.926924 (E_RNA) where: Base-Base interactions energy: -428.711 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.009 local terms energy: -165.207137 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -51.794 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: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -579.461989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.461989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.636019 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.001 local terms energy: -156.126355 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -50.902 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: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -576.030009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.030009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.147482 (E_RNA) where: Base-Base interactions energy: -414.855 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.002 local terms energy: -161.290408 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -51.383 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: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -576.799006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.799006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.330280 (E_RNA) where: Base-Base interactions energy: -411.729 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.000 local terms energy: -165.601179 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.174 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: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -556.429592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.429592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.057605 (E_RNA) where: Base-Base interactions energy: -410.144 where: short stacking energy: -150.607 Base-Backbone interact. energy: -0.005 local terms energy: -146.908846 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -552.224888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.224888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.312470 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -153.533 Base-Backbone interact. energy: -0.239 local terms energy: -146.792072 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -554.692175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.692175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.292846 (E_RNA) where: Base-Base interactions energy: -408.721 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.001 local terms energy: -146.570647 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -47.136 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: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -534.714423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.714423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.029952 (E_RNA) where: Base-Base interactions energy: -396.935 where: short stacking energy: -144.349 Base-Backbone interact. energy: -0.588 local terms energy: -137.507285 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -506.833048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.833048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.414678 (E_RNA) where: Base-Base interactions energy: -374.433 where: short stacking energy: -138.698 Base-Backbone interact. energy: 2.259 local terms energy: -135.241518 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -491.862199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.862199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.821465 (E_RNA) where: Base-Base interactions energy: -375.172 where: short stacking energy: -138.949 Base-Backbone interact. energy: -0.064 local terms energy: -117.585944 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -582.467779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.467779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.801252 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.007 local terms energy: -161.405640 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -587.830264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.830264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.218083 (E_RNA) where: Base-Base interactions energy: -426.989 where: short stacking energy: -164.335 Base-Backbone interact. energy: 0.038 local terms energy: -161.267367 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -46.850 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: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -575.865871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.865871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.417043 (E_RNA) where: Base-Base interactions energy: -415.466 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.038 local terms energy: -160.913006 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -48.404 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: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -575.803372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.803372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.839985 (E_RNA) where: Base-Base interactions energy: -423.776 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.009 local terms energy: -152.054805 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -47.712 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: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -562.062137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.062137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.436264 (E_RNA) where: Base-Base interactions energy: -402.761 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.636 local terms energy: -159.038701 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.276 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: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -557.226653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.226653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.762783 (E_RNA) where: Base-Base interactions energy: -405.089 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.001 local terms energy: -152.672518 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -49.944 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: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -560.657276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.657276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.079649 (E_RNA) where: Base-Base interactions energy: -415.580 where: short stacking energy: -159.119 Base-Backbone interact. energy: 1.487 local terms energy: -147.289918 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -506.707864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.707864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.967335 (E_RNA) where: Base-Base interactions energy: -380.675 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.028 local terms energy: -128.265037 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -540.887010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.887010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.528551 (E_RNA) where: Base-Base interactions energy: -392.429 where: short stacking energy: -145.225 Base-Backbone interact. energy: -0.001 local terms energy: -149.098535 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -481.143105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.143105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.080310 (E_RNA) where: Base-Base interactions energy: -352.298 where: short stacking energy: -126.568 Base-Backbone interact. energy: -0.124 local terms energy: -129.658317 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -595.505672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.505672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.608535 (E_RNA) where: Base-Base interactions energy: -433.051 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.000 local terms energy: -162.557427 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -47.987 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: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -586.216208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.216208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.333125 (E_RNA) where: Base-Base interactions energy: -419.737 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.001 local terms energy: -166.595211 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -50.044 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: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -584.066451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.066451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.288568 (E_RNA) where: Base-Base interactions energy: -423.497 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.000 local terms energy: -160.791308 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -51.366 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: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -563.888099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.888099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.238471 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.280 local terms energy: -145.529281 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -569.650911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.650911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.886754 (E_RNA) where: Base-Base interactions energy: -426.525 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.295 local terms energy: -143.066899 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -49.457 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: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -556.582104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.582104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.155253 (E_RNA) where: Base-Base interactions energy: -393.317 where: short stacking energy: -147.095 Base-Backbone interact. energy: -0.616 local terms energy: -163.223196 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -49.626 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: 244 Temperature: 1.200000 Total energy: -549.209118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.209118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.524227 (E_RNA) where: Base-Base interactions energy: -415.578 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.009 local terms energy: -133.936922 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -50.197 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: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -510.257240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.257240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.813232 (E_RNA) where: Base-Base interactions energy: -366.032 where: short stacking energy: -134.642 Base-Backbone interact. energy: -0.090 local terms energy: -145.051882 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -536.709942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.709942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.049064 (E_RNA) where: Base-Base interactions energy: -395.053 where: short stacking energy: -145.639 Base-Backbone interact. energy: -0.012 local terms energy: -141.984509 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -49.059 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: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -482.486608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.486608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.825545 (E_RNA) where: Base-Base interactions energy: -354.909 where: short stacking energy: -132.161 Base-Backbone interact. energy: -0.138 local terms energy: -127.778927 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -36.915 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: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -591.017578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.017578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.747746 (E_RNA) where: Base-Base interactions energy: -421.740 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.013 local terms energy: -169.995183 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -588.943537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.943537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.116433 (E_RNA) where: Base-Base interactions energy: -420.868 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.001 local terms energy: -168.247806 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -48.848 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: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -583.397552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.397552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.949678 (E_RNA) where: Base-Base interactions energy: -423.832 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.160 local terms energy: -159.957852 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -574.239300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.239300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.571510 (E_RNA) where: Base-Base interactions energy: -414.645 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.280 local terms energy: -159.645789 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -51.467 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: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -556.905570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.905570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.711321 (E_RNA) where: Base-Base interactions energy: -402.766 where: short stacking energy: -152.941 Base-Backbone interact. energy: -0.007 local terms energy: -154.937733 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -550.104420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.104420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.978269 (E_RNA) where: Base-Base interactions energy: -406.903 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.125 local terms energy: -143.949447 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -49.263 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: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -552.889262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.889262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.268477 (E_RNA) where: Base-Base interactions energy: -409.796 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.006 local terms energy: -143.465989 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -48.207 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: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -537.944156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.944156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.761091 (E_RNA) where: Base-Base interactions energy: -391.508 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.315 local terms energy: -148.345166 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -503.647581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.647581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.222541 (E_RNA) where: Base-Base interactions energy: -378.008 where: short stacking energy: -137.381 Base-Backbone interact. energy: 1.734 local terms energy: -128.831393 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -479.684740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.684740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.096196 (E_RNA) where: Base-Base interactions energy: -357.069 where: short stacking energy: -125.172 Base-Backbone interact. energy: 2.263 local terms energy: -127.289955 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -587.793484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.793484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.112916 (E_RNA) where: Base-Base interactions energy: -429.589 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.005 local terms energy: -158.518558 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.199 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: 246 Temperature: 0.950000 Total energy: -587.384454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.384454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.908244 (E_RNA) where: Base-Base interactions energy: -422.860 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.002 local terms energy: -165.045957 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -591.502216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.502216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.509147 (E_RNA) where: Base-Base interactions energy: -430.643 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.001 local terms energy: -161.801459 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -569.393489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.393489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.941504 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.001 local terms energy: -157.906911 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -576.645295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.645295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.979179 (E_RNA) where: Base-Base interactions energy: -419.021 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.009 local terms energy: -157.949770 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -555.509256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.509256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.874639 (E_RNA) where: Base-Base interactions energy: -408.205 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.002 local terms energy: -147.783885 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.365 (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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -556.281113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.281113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.452062 (E_RNA) where: Base-Base interactions energy: -405.134 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.010 local terms energy: -152.831713 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -535.002061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.002061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.269303 (E_RNA) where: Base-Base interactions energy: -412.249 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.003 local terms energy: -123.016621 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -43.641 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: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -507.766712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.766712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.379397 (E_RNA) where: Base-Base interactions energy: -372.158 where: short stacking energy: -141.457 Base-Backbone interact. energy: 0.402 local terms energy: -137.962830 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -483.649466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.649466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.688657 (E_RNA) where: Base-Base interactions energy: -360.796 where: short stacking energy: -133.343 Base-Backbone interact. energy: 0.747 local terms energy: -124.639691 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -601.679812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.679812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.954331 (E_RNA) where: Base-Base interactions energy: -429.717 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.123 local terms energy: -172.115109 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -52.767 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: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -592.654959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.654959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.928979 (E_RNA) where: Base-Base interactions energy: -424.525 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.002 local terms energy: -168.402518 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -50.581 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: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -580.456698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.456698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.841515 (E_RNA) where: Base-Base interactions energy: -420.956 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.001 local terms energy: -159.883887 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -50.669 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: 247 Temperature: 1.050000 Total energy: -573.578856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.578856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.670959 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.001 local terms energy: -158.644266 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.369 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: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -573.105471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.105471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.551352 (E_RNA) where: Base-Base interactions energy: -416.115 where: short stacking energy: -165.580 Base-Backbone interact. energy: 0.434 local terms energy: -157.870658 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -50.828 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: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -562.426126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.426126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.796620 (E_RNA) where: Base-Base interactions energy: -414.886 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.011 local terms energy: -147.899784 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -550.837240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.837240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.183555 (E_RNA) where: Base-Base interactions energy: -399.554 where: short stacking energy: -156.295 Base-Backbone interact. energy: -0.002 local terms energy: -151.627235 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -47.044 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: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -540.121062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.121062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.139194 (E_RNA) where: Base-Base interactions energy: -400.062 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.009 local terms energy: -141.068835 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -500.189718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.189718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.392542 (E_RNA) where: Base-Base interactions energy: -370.410 where: short stacking energy: -146.172 Base-Backbone interact. energy: 4.313 local terms energy: -134.880765 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -454.253322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.253322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.101277 (E_RNA) where: Base-Base interactions energy: -330.230 where: short stacking energy: -119.178 Base-Backbone interact. energy: 0.025 local terms energy: -128.895821 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -598.506747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.506747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.629344 (E_RNA) where: Base-Base interactions energy: -425.893 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.044 local terms energy: -172.691726 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -52.862 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: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -587.680565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.680565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.101078 (E_RNA) where: Base-Base interactions energy: -428.543 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.005 local terms energy: -159.552994 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -50.428 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: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -586.611301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.611301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.876645 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.000 local terms energy: -163.885905 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -50.358 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: 248 Temperature: 1.050000 Total energy: -577.663979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.663979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.794690 (E_RNA) where: Base-Base interactions energy: -421.050 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.001 local terms energy: -156.744551 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -50.294 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: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -562.664350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.664350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.248097 (E_RNA) where: Base-Base interactions energy: -416.119 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.001 local terms energy: -147.127679 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.828 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: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -551.017561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.017561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.499509 (E_RNA) where: Base-Base interactions energy: -403.552 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.212 local terms energy: -151.493037 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.758 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -553.587691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.587691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.796745 (E_RNA) where: Base-Base interactions energy: -410.469 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.069 local terms energy: -144.259295 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -537.701075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.701075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.233593 (E_RNA) where: Base-Base interactions energy: -405.781 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.293 local terms energy: -133.053131 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -492.733899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.733899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.194391 (E_RNA) where: Base-Base interactions energy: -367.985 where: short stacking energy: -141.660 Base-Backbone interact. energy: 0.009 local terms energy: -126.308209 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -450.692554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.692554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.651509 (E_RNA) where: Base-Base interactions energy: -342.098 where: short stacking energy: -126.757 Base-Backbone interact. energy: -1.136 local terms energy: -111.416972 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -592.116248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.116248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.500998 (E_RNA) where: Base-Base interactions energy: -421.278 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.001 local terms energy: -171.222538 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -51.198 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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -586.171309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.171309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.592518 (E_RNA) where: Base-Base interactions energy: -422.274 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.007 local terms energy: -164.311896 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -50.628 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: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -585.235680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.235680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.332047 (E_RNA) where: Base-Base interactions energy: -417.326 where: short stacking energy: -161.813 Base-Backbone interact. energy: 0.488 local terms energy: -168.734224 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -567.993756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.993756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.265484 (E_RNA) where: Base-Base interactions energy: -418.321 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.001 local terms energy: -150.196385 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -560.114026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.114026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.746156 (E_RNA) where: Base-Base interactions energy: -401.933 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.014 local terms energy: -158.799062 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -51.038 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: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -551.056560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.056560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.814197 (E_RNA) where: Base-Base interactions energy: -412.706 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.002 local terms energy: -140.238549 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -540.226389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.226389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.340282 (E_RNA) where: Base-Base interactions energy: -394.296 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.001 local terms energy: -146.043129 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -43.583 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -539.446220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.446220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.678255 (E_RNA) where: Base-Base interactions energy: -391.344 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.030 local terms energy: -150.042939 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -504.628532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.628532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.508787 (E_RNA) where: Base-Base interactions energy: -375.668 where: short stacking energy: -141.511 Base-Backbone interact. energy: 3.402 local terms energy: -133.242860 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -465.485820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.485820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.106573 (E_RNA) where: Base-Base interactions energy: -341.686 where: short stacking energy: -131.234 Base-Backbone interact. energy: -0.164 local terms energy: -127.257114 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -593.778438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.778438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.377416 (E_RNA) where: Base-Base interactions energy: -429.113 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.245 local terms energy: -165.020090 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -587.606331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.606331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.642135 (E_RNA) where: Base-Base interactions energy: -427.362 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.007 local terms energy: -160.272613 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.741 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: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -577.720553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.720553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.174536 (E_RNA) where: Base-Base interactions energy: -423.621 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.012 local terms energy: -154.540855 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -571.286227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.286227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.928978 (E_RNA) where: Base-Base interactions energy: -414.620 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.002 local terms energy: -159.365024 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -562.100046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.100046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.753274 (E_RNA) where: Base-Base interactions energy: -413.492 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.005 local terms energy: -150.005506 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -563.885740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.885740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.196458 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.007 local terms energy: -150.992262 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -51.314 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: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -551.695539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.695539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.347080 (E_RNA) where: Base-Base interactions energy: -398.087 where: short stacking energy: -151.695 Base-Backbone interact. energy: -0.001 local terms energy: -154.258894 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -50.119 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: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -545.820617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.820617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.319994 (E_RNA) where: Base-Base interactions energy: -406.279 where: short stacking energy: -158.975 Base-Backbone interact. energy: 0.092 local terms energy: -140.132773 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -47.863 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: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -520.659946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.659946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.911344 (E_RNA) where: Base-Base interactions energy: -394.759 where: short stacking energy: -143.517 Base-Backbone interact. energy: 0.060 local terms energy: -126.212484 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -43.059 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: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -477.846190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.846190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.495639 (E_RNA) where: Base-Base interactions energy: -345.123 where: short stacking energy: -136.053 Base-Backbone interact. energy: 0.503 local terms energy: -135.875608 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -596.819128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.819128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.266294 (E_RNA) where: Base-Base interactions energy: -425.331 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.001 local terms energy: -171.934531 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -52.347 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: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -571.122242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.122242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.224075 (E_RNA) where: Base-Base interactions energy: -405.329 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.015 local terms energy: -166.153225 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -573.208326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.208326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.746578 (E_RNA) where: Base-Base interactions energy: -417.984 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.014 local terms energy: -155.748003 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -572.593902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.593902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.086042 (E_RNA) where: Base-Base interactions energy: -419.933 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.004 local terms energy: -155.380511 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -553.669932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.669932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.548132 (E_RNA) where: Base-Base interactions energy: -402.432 where: short stacking energy: -151.605 Base-Backbone interact. energy: -0.000 local terms energy: -152.116350 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -48.632 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: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -553.139788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.139788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.515124 (E_RNA) where: Base-Base interactions energy: -400.852 where: short stacking energy: -142.880 Base-Backbone interact. energy: -0.028 local terms energy: -152.635775 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -49.012 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: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -550.241316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.241316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.777408 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.037 local terms energy: -142.578502 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -510.863848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.863848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.407576 (E_RNA) where: Base-Base interactions energy: -393.030 where: short stacking energy: -137.222 Base-Backbone interact. energy: -0.193 local terms energy: -119.375069 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -539.498831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.498831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.776994 (E_RNA) where: Base-Base interactions energy: -404.047 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.156 local terms energy: -135.573777 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -47.166 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: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -462.334511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.334511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.679611 (E_RNA) where: Base-Base interactions energy: -344.316 where: short stacking energy: -123.989 Base-Backbone interact. energy: 1.983 local terms energy: -121.346668 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -587.516028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.516028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.684359 (E_RNA) where: Base-Base interactions energy: -422.901 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.001 local terms energy: -165.148415 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -582.023812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.023812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.469815 (E_RNA) where: Base-Base interactions energy: -425.370 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.004 local terms energy: -157.095919 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -48.289 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: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -586.040023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.040023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.229238 (E_RNA) where: Base-Base interactions energy: -426.761 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.003 local terms energy: -159.465730 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -49.000 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: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -556.693319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.693319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.908763 (E_RNA) where: Base-Base interactions energy: -408.576 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.041 local terms energy: -148.291271 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -567.583902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.583902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.726092 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.086 local terms energy: -144.969928 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -556.037029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.037029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.114527 (E_RNA) where: Base-Base interactions energy: -403.895 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.036 local terms energy: -152.183885 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -50.874 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: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -550.926160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.926160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.974041 (E_RNA) where: Base-Base interactions energy: -404.838 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.002 local terms energy: -146.134313 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -48.608 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -509.067268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.067268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.012863 (E_RNA) where: Base-Base interactions energy: -381.663 where: short stacking energy: -141.595 Base-Backbone interact. energy: 2.528 local terms energy: -132.681618 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -488.740018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.740018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.290320 (E_RNA) where: Base-Base interactions energy: -379.365 where: short stacking energy: -139.847 Base-Backbone interact. energy: -0.286 local terms energy: -109.639967 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -10.777 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -39.136 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: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -520.893757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.893757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.153937 (E_RNA) where: Base-Base interactions energy: -389.599 where: short stacking energy: -145.230 Base-Backbone interact. energy: -0.126 local terms energy: -131.429525 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -45.551 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: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -586.176623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.176623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.340432 (E_RNA) where: Base-Base interactions energy: -425.846 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.001 local terms energy: -160.492939 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -51.740 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: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -580.037058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.037058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.558645 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.003 local terms energy: -161.825486 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -588.452260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.452260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.542723 (E_RNA) where: Base-Base interactions energy: -417.566 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.577 local terms energy: -170.400086 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.172 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: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -578.249607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.249607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.659986 (E_RNA) where: Base-Base interactions energy: -413.960 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.000 local terms energy: -164.699600 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -48.280 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: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -556.375832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.375832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.539358 (E_RNA) where: Base-Base interactions energy: -411.171 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.177 local terms energy: -145.190897 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -49.394 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: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -563.853649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.853649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.571508 (E_RNA) where: Base-Base interactions energy: -399.755 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.002 local terms energy: -164.815133 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -548.977236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.977236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.211446 (E_RNA) where: Base-Base interactions energy: -401.991 where: short stacking energy: -150.903 Base-Backbone interact. energy: -0.001 local terms energy: -147.219665 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -49.749 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: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -498.889382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.889382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.628999 (E_RNA) where: Base-Base interactions energy: -380.951 where: short stacking energy: -136.080 Base-Backbone interact. energy: 7.496 local terms energy: -130.174465 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 4.740 (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: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -498.561008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.561008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.631805 (E_RNA) where: Base-Base interactions energy: -374.054 where: short stacking energy: -133.162 Base-Backbone interact. energy: -0.053 local terms energy: -126.488971 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -543.726655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.726655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.719192 (E_RNA) where: Base-Base interactions energy: -401.322 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.001 local terms energy: -143.395635 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -589.914076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.914076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.973505 (E_RNA) where: Base-Base interactions energy: -423.940 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.002 local terms energy: -166.031680 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -50.574 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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -590.467795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.467795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.698476 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.001 local terms energy: -166.875021 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -50.092 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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -587.911556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.911556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.150293 (E_RNA) where: Base-Base interactions energy: -425.541 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.002 local terms energy: -162.607738 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -51.971 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: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -570.093912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.093912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.837952 (E_RNA) where: Base-Base interactions energy: -411.509 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.012 local terms energy: -159.317770 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -575.933529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.933529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.239996 (E_RNA) where: Base-Base interactions energy: -424.492 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.005 local terms energy: -151.743344 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -50.658 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: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -566.379408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.379408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.818527 (E_RNA) where: Base-Base interactions energy: -412.206 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.010 local terms energy: -154.602078 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -47.088 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: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -559.838796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.838796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.154572 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -154.646 Base-Backbone interact. energy: -0.003 local terms energy: -154.391278 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -49.670 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: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -488.693148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.693148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.815397 (E_RNA) where: Base-Base interactions energy: -370.770 where: short stacking energy: -131.171 Base-Backbone interact. energy: 2.107 local terms energy: -121.407617 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -533.066158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.066158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.664817 (E_RNA) where: Base-Base interactions energy: -390.589 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.005 local terms energy: -143.070839 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -49.767 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: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -493.289864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.289864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.991383 (E_RNA) where: Base-Base interactions energy: -362.933 where: short stacking energy: -130.236 Base-Backbone interact. energy: 0.785 local terms energy: -131.843931 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -597.590569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.590569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.133504 (E_RNA) where: Base-Base interactions energy: -432.425 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.006 local terms energy: -165.812817 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -585.114182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.114182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.593079 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.015 local terms energy: -167.886964 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -593.172118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.172118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.539030 (E_RNA) where: Base-Base interactions energy: -429.776 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.005 local terms energy: -163.757177 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -50.590 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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -562.459835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.459835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.844630 (E_RNA) where: Base-Base interactions energy: -405.938 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.150 local terms energy: -156.757282 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -49.159 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: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -573.834428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.834428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.982489 (E_RNA) where: Base-Base interactions energy: -414.696 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.012 local terms energy: -159.274034 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.750 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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -559.858196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.858196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.119001 (E_RNA) where: Base-Base interactions energy: -416.560 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.053 local terms energy: -143.506279 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -48.450 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: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -550.045469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.045469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.907408 (E_RNA) where: Base-Base interactions energy: -402.629 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.004 local terms energy: -148.274463 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -529.899299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.899299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.080668 (E_RNA) where: Base-Base interactions energy: -397.061 where: short stacking energy: -147.570 Base-Backbone interact. energy: -0.002 local terms energy: -133.017741 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -47.151 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: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -482.152719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.152719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.504717 (E_RNA) where: Base-Base interactions energy: -359.268 where: short stacking energy: -129.858 Base-Backbone interact. energy: 1.034 local terms energy: -128.270616 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 4.352 (S_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: 255 Temperature: 1.350000 Total energy: -483.660708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.660708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.949738 (E_RNA) where: Base-Base interactions energy: -365.983 where: short stacking energy: -131.419 Base-Backbone interact. energy: 1.105 local terms energy: -120.071071 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -594.371108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.371108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.478210 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.122 local terms energy: -164.091701 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.943 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: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -585.089879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.089879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.295585 (E_RNA) where: Base-Base interactions energy: -418.022 where: short stacking energy: -162.166 Base-Backbone interact. energy: 0.159 local terms energy: -167.432982 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.321 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: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -582.629765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.629765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.718752 (E_RNA) where: Base-Base interactions energy: -424.069 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.001 local terms energy: -158.649112 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -50.272 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: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -583.038422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.038422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.533971 (E_RNA) where: Base-Base interactions energy: -422.567 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.007 local terms energy: -160.960083 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -47.068 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: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -571.837290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.837290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.223883 (E_RNA) where: Base-Base interactions energy: -418.875 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.003 local terms energy: -153.345963 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -51.959 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: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -563.017192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.017192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.244908 (E_RNA) where: Base-Base interactions energy: -409.781 where: short stacking energy: -152.288 Base-Backbone interact. energy: -0.005 local terms energy: -153.459605 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -47.708 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: 256 Temperature: 1.200000 Total energy: -550.142483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.142483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.879886 (E_RNA) where: Base-Base interactions energy: -399.636 where: short stacking energy: -147.841 Base-Backbone interact. energy: -0.001 local terms energy: -151.242776 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -533.981369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.981369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.552518 (E_RNA) where: Base-Base interactions energy: -393.348 where: short stacking energy: -145.924 Base-Backbone interact. energy: -0.004 local terms energy: -141.201122 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -44.551 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: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -499.180019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.180019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.083851 (E_RNA) where: Base-Base interactions energy: -379.125 where: short stacking energy: -136.654 Base-Backbone interact. energy: -0.013 local terms energy: -121.446131 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -486.647801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.647801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.896463 (E_RNA) where: Base-Base interactions energy: -363.977 where: short stacking energy: -136.732 Base-Backbone interact. energy: 3.367 local terms energy: -129.286924 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -587.888997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.888997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.272488 (E_RNA) where: Base-Base interactions energy: -431.311 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.006 local terms energy: -156.956285 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -49.463 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: 257 Temperature: 0.950000 Total energy: -584.906223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.906223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074278 (E_RNA) where: Base-Base interactions energy: -420.436 where: short stacking energy: -156.770 Base-Backbone interact. energy: -0.000 local terms energy: -164.638173 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -580.764964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.764964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.504608 (E_RNA) where: Base-Base interactions energy: -413.873 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.001 local terms energy: -167.630952 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -52.067 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: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -575.817583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.817583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.160170 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.296 local terms energy: -157.258047 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -50.335 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: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -568.833187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.833187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.054296 (E_RNA) where: Base-Base interactions energy: -418.372 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.013 local terms energy: -150.669162 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.095 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: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -559.592396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.592396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.737201 (E_RNA) where: Base-Base interactions energy: -403.332 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.001 local terms energy: -156.403742 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -47.180 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: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -548.039190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.039190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.820765 (E_RNA) where: Base-Base interactions energy: -405.249 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.170 local terms energy: -143.402387 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -517.792609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.792609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.951177 (E_RNA) where: Base-Base interactions energy: -387.153 where: short stacking energy: -140.930 Base-Backbone interact. energy: 1.147 local terms energy: -132.944469 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -526.102430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.102430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.332312 (E_RNA) where: Base-Base interactions energy: -387.645 where: short stacking energy: -148.110 Base-Backbone interact. energy: -0.098 local terms energy: -139.588956 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -46.701 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: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -486.197455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.197455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.799140 (E_RNA) where: Base-Base interactions energy: -366.605 where: short stacking energy: -134.291 Base-Backbone interact. energy: -0.316 local terms energy: -119.878362 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -36.229 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: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -592.956540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.956540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.320889 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.006 local terms energy: -161.769355 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -50.232 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -580.972362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.972362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.310765 (E_RNA) where: Base-Base interactions energy: -417.910 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.239 local terms energy: -163.161801 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -582.841778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.841778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.051297 (E_RNA) where: Base-Base interactions energy: -424.132 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.000 local terms energy: -158.918712 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -49.565 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: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -574.381330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.381330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.696438 (E_RNA) where: Base-Base interactions energy: -414.391 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.015 local terms energy: -160.290872 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -51.095 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: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -556.160409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.160409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.619606 (E_RNA) where: Base-Base interactions energy: -406.271 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.002 local terms energy: -150.346838 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -48.561 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: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -556.768747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.768747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.022595 (E_RNA) where: Base-Base interactions energy: -408.606 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.042 local terms energy: -148.375252 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -546.208651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.208651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.856886 (E_RNA) where: Base-Base interactions energy: -411.169 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.001 local terms energy: -135.686249 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -47.170 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -517.316276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.316276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.400848 (E_RNA) where: Base-Base interactions energy: -382.016 where: short stacking energy: -143.019 Base-Backbone interact. energy: -0.060 local terms energy: -136.324511 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -544.606775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.606775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.208599 (E_RNA) where: Base-Base interactions energy: -391.904 where: short stacking energy: -149.547 Base-Backbone interact. energy: -0.001 local terms energy: -153.542174 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -476.648904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.648904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.221196 (E_RNA) where: Base-Base interactions energy: -362.999 where: short stacking energy: -133.506 Base-Backbone interact. energy: -0.083 local terms energy: -118.990350 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.851 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -588.786342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.786342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.032583 (E_RNA) where: Base-Base interactions energy: -427.802 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.001 local terms energy: -161.230023 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -49.749 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -593.781299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.781299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.905233 (E_RNA) where: Base-Base interactions energy: -425.056 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.002 local terms energy: -168.847080 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.051 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: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -590.678866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.678866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.031926 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.001 local terms energy: -168.440346 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -579.536334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.536334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.042516 (E_RNA) where: Base-Base interactions energy: -413.845 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.044 local terms energy: -166.152985 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -50.636 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: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -559.414020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.414020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.987329 (E_RNA) where: Base-Base interactions energy: -407.263 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.427 local terms energy: -152.297076 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -50.280 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -564.957834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.957834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.948832 (E_RNA) where: Base-Base interactions energy: -405.789 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.001 local terms energy: -160.159266 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -555.356502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.356502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.765293 (E_RNA) where: Base-Base interactions energy: -413.168 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.004 local terms energy: -142.594136 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -45.721 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: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -554.077634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.077634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.471688 (E_RNA) where: Base-Base interactions energy: -403.526 where: short stacking energy: -153.849 Base-Backbone interact. energy: -0.124 local terms energy: -150.822565 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -46.922 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: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -506.281764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.281764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.690431 (E_RNA) where: Base-Base interactions energy: -390.099 where: short stacking energy: -145.292 Base-Backbone interact. energy: 0.390 local terms energy: -117.169504 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -485.400589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.400589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.404935 (E_RNA) where: Base-Base interactions energy: -374.420 where: short stacking energy: -135.334 Base-Backbone interact. energy: 2.601 local terms energy: -115.592590 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -587.964321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.964321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.426317 (E_RNA) where: Base-Base interactions energy: -426.899 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.004 local terms energy: -161.523672 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -50.726 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: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -577.149170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.149170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.389309 (E_RNA) where: Base-Base interactions energy: -416.376 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.001 local terms energy: -161.013056 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -571.717396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.717396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.856694 (E_RNA) where: Base-Base interactions energy: -419.717 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.002 local terms energy: -152.138203 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -574.212611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.212611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.559359 (E_RNA) where: Base-Base interactions energy: -423.887 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.001 local terms energy: -150.670584 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -50.460 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: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -566.954801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.954801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.384443 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.290 local terms energy: -150.093031 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.562 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: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -569.629561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.629561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.738315 (E_RNA) where: Base-Base interactions energy: -419.194 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.005 local terms energy: -150.889334 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -553.353208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.353208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.151129 (E_RNA) where: Base-Base interactions energy: -410.208 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.001 local terms energy: -143.942362 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -49.623 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: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -547.235579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.235579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.301515 (E_RNA) where: Base-Base interactions energy: -405.210 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.001 local terms energy: -142.090025 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -47.514 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: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -522.951314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.951314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.292241 (E_RNA) where: Base-Base interactions energy: -393.354 where: short stacking energy: -151.329 Base-Backbone interact. energy: 2.793 local terms energy: -134.093986 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -479.811677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.811677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.382566 (E_RNA) where: Base-Base interactions energy: -364.883 where: short stacking energy: -128.763 Base-Backbone interact. energy: -0.247 local terms energy: -115.251935 where: bonds (distance) C4'-P energy: -6.206 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -40.649 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: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -592.684011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.684011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.816257 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.004 local terms energy: -163.120446 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -48.441 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: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -575.109561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.109561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.402376 (E_RNA) where: Base-Base interactions energy: -420.631 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.004 local terms energy: -154.767598 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -49.775 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: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -570.553200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.553200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.961321 (E_RNA) where: Base-Base interactions energy: -415.130 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.003 local terms energy: -155.827967 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -49.037 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: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -570.080236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.080236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.510319 (E_RNA) where: Base-Base interactions energy: -414.898 where: short stacking energy: -160.781 Base-Backbone interact. energy: -0.001 local terms energy: -155.611654 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -566.118259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.118259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.419581 (E_RNA) where: Base-Base interactions energy: -406.982 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.001 local terms energy: -159.436835 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -48.910 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: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -561.350114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.350114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.079343 (E_RNA) where: Base-Base interactions energy: -407.232 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.044 local terms energy: -154.803461 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -550.169151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.169151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.765272 (E_RNA) where: Base-Base interactions energy: -403.038 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.587 local terms energy: -147.140567 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -523.828321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.828321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.220041 (E_RNA) where: Base-Base interactions energy: -403.312 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.049 local terms energy: -120.859172 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -39.524 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: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -536.903783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.903783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.529161 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.008 local terms energy: -128.019703 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -10.723 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -48.213 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: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -469.084630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.084630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.567251 (E_RNA) where: Base-Base interactions energy: -356.255 where: short stacking energy: -137.590 Base-Backbone interact. energy: 0.959 local terms energy: -116.271830 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -39.643 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: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -591.583310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.583310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.173646 (E_RNA) where: Base-Base interactions energy: -425.213 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.396 local terms energy: -166.565448 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.710 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: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -583.020025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.020025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.152093 (E_RNA) where: Base-Base interactions energy: -416.486 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.045 local terms energy: -166.620560 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -49.648 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: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -586.003304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.003304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.224320 (E_RNA) where: Base-Base interactions energy: -423.523 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.000 local terms energy: -162.700486 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -51.517 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: 262 Temperature: 1.050000 Total energy: -567.731495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.731495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.827392 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.003 local terms energy: -146.717657 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -50.356 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: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -552.115970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.115970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.880568 (E_RNA) where: Base-Base interactions energy: -407.214 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.001 local terms energy: -145.665678 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -552.881896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.881896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.046268 (E_RNA) where: Base-Base interactions energy: -411.619 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.001 local terms energy: -141.426215 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -45.693 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: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -551.995730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.995730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.271834 (E_RNA) where: Base-Base interactions energy: -414.983 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.006 local terms energy: -138.113761 where: bonds (distance) C4'-P energy: -10.229 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.276 (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: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -528.581019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.581019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.395438 (E_RNA) where: Base-Base interactions energy: -381.433 where: short stacking energy: -136.059 Base-Backbone interact. energy: 1.535 local terms energy: -149.497401 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -39.947 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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -541.181334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.181334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.716136 (E_RNA) where: Base-Base interactions energy: -393.628 where: short stacking energy: -150.098 Base-Backbone interact. energy: -0.001 local terms energy: -148.087461 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -48.828 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: 262 Temperature: 1.350000 Total energy: -490.116315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.116315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.774380 (E_RNA) where: Base-Base interactions energy: -363.218 where: short stacking energy: -129.396 Base-Backbone interact. energy: -0.242 local terms energy: -128.314909 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -586.092228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.092228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.194181 (E_RNA) where: Base-Base interactions energy: -417.918 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.281 local terms energy: -167.994553 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -49.982 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: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -583.018288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.018288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.204482 (E_RNA) where: Base-Base interactions energy: -417.491 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.001 local terms energy: -166.336452 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -568.783185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.783185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.574631 (E_RNA) where: Base-Base interactions energy: -413.379 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.041 local terms energy: -156.154526 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -562.888674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.888674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.386710 (E_RNA) where: Base-Base interactions energy: -406.506 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.001 local terms energy: -157.273660 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -559.447897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.447897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.922475 (E_RNA) where: Base-Base interactions energy: -412.136 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.002 local terms energy: -147.783961 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -48.588 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: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -555.982662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.982662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.837511 (E_RNA) where: Base-Base interactions energy: -409.177 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.003 local terms energy: -147.658144 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -50.643 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: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -534.143262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.143262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.740508 (E_RNA) where: Base-Base interactions energy: -393.796 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.002 local terms energy: -140.942157 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -46.739 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: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -547.202199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.202199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.592733 (E_RNA) where: Base-Base interactions energy: -402.768 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.149 local terms energy: -144.675661 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -48.891 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: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -494.081508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.081508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.355892 (E_RNA) where: Base-Base interactions energy: -365.107 where: short stacking energy: -130.561 Base-Backbone interact. energy: 1.694 local terms energy: -131.942901 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -477.203723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.203723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.076714 (E_RNA) where: Base-Base interactions energy: -362.421 where: short stacking energy: -135.291 Base-Backbone interact. energy: -0.722 local terms energy: -115.934030 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -36.336 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: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -593.850050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.850050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.063242 (E_RNA) where: Base-Base interactions energy: -430.051 where: short stacking energy: -169.354 Base-Backbone interact. energy: -0.239 local terms energy: -163.773448 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -49.910 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: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -584.126123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.126123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.491186 (E_RNA) where: Base-Base interactions energy: -422.428 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.176 local terms energy: -161.887298 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -51.111 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: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -586.079172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.079172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.612617 (E_RNA) where: Base-Base interactions energy: -423.985 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.001 local terms energy: -162.626983 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -566.499285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.499285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.725427 (E_RNA) where: Base-Base interactions energy: -413.163 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.002 local terms energy: -153.559964 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -48.722 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: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -567.945127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.945127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.485372 (E_RNA) where: Base-Base interactions energy: -407.857 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.001 local terms energy: -160.628069 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -51.386 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: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -567.050055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.050055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.332947 (E_RNA) where: Base-Base interactions energy: -409.271 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.043 local terms energy: -158.018594 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -49.610 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: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -559.793064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.793064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.198020 (E_RNA) where: Base-Base interactions energy: -404.610 where: short stacking energy: -158.447 Base-Backbone interact. energy: -0.001 local terms energy: -155.586619 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -50.513 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: 264 Temperature: 1.250000 Total energy: -531.091311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.091311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.615912 (E_RNA) where: Base-Base interactions energy: -389.857 where: short stacking energy: -144.682 Base-Backbone interact. energy: -0.001 local terms energy: -141.757829 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -47.340 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: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -482.053056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.053056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.775580 (E_RNA) where: Base-Base interactions energy: -365.564 where: short stacking energy: -134.638 Base-Backbone interact. energy: 2.490 local terms energy: -122.701744 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 3.723 (S_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: 264 Temperature: 1.350000 Total energy: -528.412189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.412189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.111520 (E_RNA) where: Base-Base interactions energy: -396.717 where: short stacking energy: -151.092 Base-Backbone interact. energy: 1.294 local terms energy: -133.688915 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -41.971 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: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -590.500236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.500236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.952038 (E_RNA) where: Base-Base interactions energy: -427.307 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.002 local terms energy: -163.643689 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -49.188 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: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -587.945190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.945190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.146134 (E_RNA) where: Base-Base interactions energy: -426.214 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.001 local terms energy: -161.931708 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -49.406 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: 265 Temperature: 1.000000 Total energy: -583.577936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.577936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.642546 (E_RNA) where: Base-Base interactions energy: -420.962 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.001 local terms energy: -162.772359 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -568.502802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.502802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.814828 (E_RNA) where: Base-Base interactions energy: -413.595 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.002 local terms energy: -155.217617 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -48.656 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: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -562.685844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.685844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.118847 (E_RNA) where: Base-Base interactions energy: -405.509 where: short stacking energy: -155.602 Base-Backbone interact. energy: -0.075 local terms energy: -157.535587 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -50.296 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: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -561.331428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.331428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.626375 (E_RNA) where: Base-Base interactions energy: -406.979 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.000 local terms energy: -154.647369 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -51.576 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: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -547.161088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.161088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.615285 (E_RNA) where: Base-Base interactions energy: -405.657 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.047 local terms energy: -141.910973 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -51.905 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: 265 Temperature: 1.250000 Total energy: -540.417029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.417029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.002758 (E_RNA) where: Base-Base interactions energy: -411.958 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.159 local terms energy: -128.885873 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -46.960 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: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -469.207207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.207207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.674316 (E_RNA) where: Base-Base interactions energy: -353.532 where: short stacking energy: -134.027 Base-Backbone interact. energy: -0.028 local terms energy: -119.021517 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -509.232976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.232976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.225097 (E_RNA) where: Base-Base interactions energy: -371.279 where: short stacking energy: -134.360 Base-Backbone interact. energy: -0.144 local terms energy: -138.802093 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -39.395 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: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -598.384007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.384007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.440216 (E_RNA) where: Base-Base interactions energy: -427.821 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.001 local terms energy: -170.617791 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -52.730 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: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -584.952775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.952775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.219612 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.001 local terms energy: -162.097874 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -48.763 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: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -582.887130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.887130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.383786 (E_RNA) where: Base-Base interactions energy: -418.004 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.001 local terms energy: -165.378568 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -577.313266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.313266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.774790 (E_RNA) where: Base-Base interactions energy: -423.380 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.000 local terms energy: -154.394436 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -51.130 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: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -568.258783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.258783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.690516 (E_RNA) where: Base-Base interactions energy: -413.365 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.003 local terms energy: -155.322516 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -50.198 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: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -567.023476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.023476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.176244 (E_RNA) where: Base-Base interactions energy: -411.679 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.001 local terms energy: -155.495820 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -49.876 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: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -544.836124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.836124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.290654 (E_RNA) where: Base-Base interactions energy: -400.902 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.046 local terms energy: -144.343484 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -49.268 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: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -541.490988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.490988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.888598 (E_RNA) where: Base-Base interactions energy: -414.009 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.125 local terms energy: -127.949980 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -520.007743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.007743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.409140 (E_RNA) where: Base-Base interactions energy: -380.244 where: short stacking energy: -140.253 Base-Backbone interact. energy: 2.095 local terms energy: -142.260043 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -465.206967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.206967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.716674 (E_RNA) where: Base-Base interactions energy: -350.682 where: short stacking energy: -126.631 Base-Backbone interact. energy: 1.105 local terms energy: -119.015898 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -597.059186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.059186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.581311 (E_RNA) where: Base-Base interactions energy: -430.524 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.003 local terms energy: -167.054262 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -594.495488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.495488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.884396 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.001 local terms energy: -169.009960 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -49.246 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: 267 Temperature: 1.000000 Total energy: -573.596222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.596222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.790840 (E_RNA) where: Base-Base interactions energy: -420.286 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.325 local terms energy: -153.179227 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -50.138 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: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -567.832868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.832868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.160762 (E_RNA) where: Base-Base interactions energy: -416.642 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.005 local terms energy: -151.514081 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.654 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: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -569.873392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.873392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.135867 (E_RNA) where: Base-Base interactions energy: -417.986 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.001 local terms energy: -152.434542 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -565.156634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.156634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.521087 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.000 local terms energy: -153.187109 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -549.360807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.360807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.725198 (E_RNA) where: Base-Base interactions energy: -412.297 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.001 local terms energy: -137.427189 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -47.086 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: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -540.358264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.358264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.108792 (E_RNA) where: Base-Base interactions energy: -393.851 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.002 local terms energy: -147.255999 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -48.024 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: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -520.390458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.390458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.915397 (E_RNA) where: Base-Base interactions energy: -384.788 where: short stacking energy: -144.853 Base-Backbone interact. energy: -0.232 local terms energy: -135.895429 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -42.917 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: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -472.224216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.224216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.576292 (E_RNA) where: Base-Base interactions energy: -358.703 where: short stacking energy: -130.194 Base-Backbone interact. energy: 1.446 local terms energy: -120.064735 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -588.746318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.746318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.115984 (E_RNA) where: Base-Base interactions energy: -422.541 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.002 local terms energy: -166.573191 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -593.590903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.590903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.768349 (E_RNA) where: Base-Base interactions energy: -426.281 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.001 local terms energy: -167.487014 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -51.329 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: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -577.052696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.052696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.464677 (E_RNA) where: Base-Base interactions energy: -420.517 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.003 local terms energy: -156.944628 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -50.774 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: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -568.074258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.074258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.857932 (E_RNA) where: Base-Base interactions energy: -411.387 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.166 local terms energy: -157.304953 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -563.447123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.447123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.839605 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.006 local terms energy: -155.562236 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.970 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: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -569.082260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.082260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.554848 (E_RNA) where: Base-Base interactions energy: -413.566 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.000 local terms energy: -156.157139 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -546.239375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.239375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.848097 (E_RNA) where: Base-Base interactions energy: -401.675 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.004 local terms energy: -145.169841 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -50.157 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: 268 Temperature: 1.250000 Total energy: -533.053292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.053292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.834950 (E_RNA) where: Base-Base interactions energy: -394.022 where: short stacking energy: -149.185 Base-Backbone interact. energy: -0.007 local terms energy: -139.805636 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -50.465 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: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -452.862965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.862965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.869365 (E_RNA) where: Base-Base interactions energy: -326.215 where: short stacking energy: -120.678 Base-Backbone interact. energy: -0.323 local terms energy: -128.982335 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -511.216118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.216118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.015935 (E_RNA) where: Base-Base interactions energy: -384.073 where: short stacking energy: -139.849 Base-Backbone interact. energy: 2.767 local terms energy: -130.710025 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -40.963 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: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -594.974774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.974774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.098607 (E_RNA) where: Base-Base interactions energy: -431.216 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.002 local terms energy: -163.880723 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -47.920 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: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -577.521602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.521602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.700271 (E_RNA) where: Base-Base interactions energy: -410.883 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.005 local terms energy: -166.811605 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -49.895 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: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -581.441479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.441479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.595165 (E_RNA) where: Base-Base interactions energy: -423.685 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.001 local terms energy: -157.909668 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -567.693546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.693546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.890763 (E_RNA) where: Base-Base interactions energy: -418.892 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.004 local terms energy: -148.994749 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -49.117 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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -566.632177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.632177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.915401 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.013 local terms energy: -152.903035 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -48.477 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: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -548.216630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.216630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.389261 (E_RNA) where: Base-Base interactions energy: -402.318 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.003 local terms energy: -146.068171 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -46.585 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: 269 Temperature: 1.200000 Total energy: -552.100070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.100070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.722501 (E_RNA) where: Base-Base interactions energy: -411.938 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.048 local terms energy: -140.736887 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -530.151215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.151215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.490022 (E_RNA) where: Base-Base interactions energy: -394.640 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.002 local terms energy: -135.848218 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -479.582034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.582034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.666347 (E_RNA) where: Base-Base interactions energy: -355.007 where: short stacking energy: -131.507 Base-Backbone interact. energy: 0.343 local terms energy: -127.002644 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -487.971974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.971974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.701196 (E_RNA) where: Base-Base interactions energy: -368.235 where: short stacking energy: -138.941 Base-Backbone interact. energy: -0.373 local terms energy: -120.093164 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -41.141 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: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -594.166063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.166063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.355869 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.001 local terms energy: -164.169591 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -49.730 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: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -585.192339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.192339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.252073 (E_RNA) where: Base-Base interactions energy: -426.154 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.001 local terms energy: -159.097065 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -51.343 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: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -579.089490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.089490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.396236 (E_RNA) where: Base-Base interactions energy: -426.447 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.168 local terms energy: -152.780981 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -50.575 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: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -581.201324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.201324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.382694 (E_RNA) where: Base-Base interactions energy: -422.199 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.001 local terms energy: -159.182658 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -51.333 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: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -553.844401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.844401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.769940 (E_RNA) where: Base-Base interactions energy: -408.301 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.001 local terms energy: -146.468585 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -559.528196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.528196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.686143 (E_RNA) where: Base-Base interactions energy: -412.553 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.001 local terms energy: -147.132166 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -48.779 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: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -540.281214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.281214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.529398 (E_RNA) where: Base-Base interactions energy: -403.716 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.006 local terms energy: -136.806911 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -546.952687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.952687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.511028 (E_RNA) where: Base-Base interactions energy: -400.796 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.706 local terms energy: -146.009141 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -491.682037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.682037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.346604 (E_RNA) where: Base-Base interactions energy: -366.269 where: short stacking energy: -138.551 Base-Backbone interact. energy: 2.647 local terms energy: -129.724812 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -478.403261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.403261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.405084 (E_RNA) where: Base-Base interactions energy: -359.615 where: short stacking energy: -128.048 Base-Backbone interact. energy: 3.189 local terms energy: -122.979474 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -592.504099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.504099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.206768 (E_RNA) where: Base-Base interactions energy: -423.818 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.002 local terms energy: -169.387127 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -581.127943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.127943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.644957 (E_RNA) where: Base-Base interactions energy: -420.545 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.001 local terms energy: -161.098699 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -582.237708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.237708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.415928 (E_RNA) where: Base-Base interactions energy: -411.451 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.000 local terms energy: -170.964788 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.668 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: 271 Temperature: 1.050000 Total energy: -574.681488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.681488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.764527 (E_RNA) where: Base-Base interactions energy: -419.875 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.001 local terms energy: -154.889004 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -558.740828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.740828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.042348 (E_RNA) where: Base-Base interactions energy: -404.751 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.165 local terms energy: -154.126090 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -49.485 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: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -562.296249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.296249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.996852 (E_RNA) where: Base-Base interactions energy: -404.340 where: short stacking energy: -157.721 Base-Backbone interact. energy: -0.217 local terms energy: -158.439559 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -51.288 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: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -549.377650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.377650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.321423 (E_RNA) where: Base-Base interactions energy: -397.096 where: short stacking energy: -157.754 Base-Backbone interact. energy: -0.579 local terms energy: -152.646382 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -526.731251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.731251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.402478 (E_RNA) where: Base-Base interactions energy: -394.287 where: short stacking energy: -147.466 Base-Backbone interact. energy: -0.224 local terms energy: -132.891000 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -42.051 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: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -538.862299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.862299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.136921 (E_RNA) where: Base-Base interactions energy: -400.583 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.003 local terms energy: -140.949424 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -473.853556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.853556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.081018 (E_RNA) where: Base-Base interactions energy: -368.362 where: short stacking energy: -132.134 Base-Backbone interact. energy: -0.345 local terms energy: -110.500200 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -587.477584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.600545 (E_RNA) where: Base-Base interactions energy: -430.596 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.002 local terms energy: -157.002462 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -50.176 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: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -586.161127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.161127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.346328 (E_RNA) where: Base-Base interactions energy: -423.921 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.042 local terms energy: -162.552782 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -589.506847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.506847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.583255 (E_RNA) where: Base-Base interactions energy: -429.201 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.241 local terms energy: -160.141495 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -50.517 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: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -570.216741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.216741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.585545 (E_RNA) where: Base-Base interactions energy: -420.453 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.002 local terms energy: -150.130553 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.822 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: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -571.787235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.787235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.421248 (E_RNA) where: Base-Base interactions energy: -421.486 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.000 local terms energy: -150.934415 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -49.599 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: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -557.254566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.254566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.586700 (E_RNA) where: Base-Base interactions energy: -412.775 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.157 local terms energy: -144.655286 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -44.636 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: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -546.669805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.669805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.979154 (E_RNA) where: Base-Base interactions energy: -394.301 where: short stacking energy: -148.301 Base-Backbone interact. energy: 1.667 local terms energy: -154.345697 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -43.880 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: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -550.082036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.082036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.380591 (E_RNA) where: Base-Base interactions energy: -408.875 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.002 local terms energy: -141.503955 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -48.269 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: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -476.055330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.055330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.582510 (E_RNA) where: Base-Base interactions energy: -343.141 where: short stacking energy: -126.169 Base-Backbone interact. energy: 5.666 local terms energy: -140.107982 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -528.989247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.989247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.617182 (E_RNA) where: Base-Base interactions energy: -401.415 where: short stacking energy: -156.830 Base-Backbone interact. energy: -0.010 local terms energy: -128.192046 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -10.470 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -47.925 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: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -586.176369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.176369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.353285 (E_RNA) where: Base-Base interactions energy: -427.645 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.123 local terms energy: -158.584728 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.793 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: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -584.833921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.833921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.197792 (E_RNA) where: Base-Base interactions energy: -422.091 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.003 local terms energy: -163.104485 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.971 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: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -590.956379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.956379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.406454 (E_RNA) where: Base-Base interactions energy: -424.844 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.001 local terms energy: -166.561903 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.447 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: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -582.663787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.663787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.901102 (E_RNA) where: Base-Base interactions energy: -420.428 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.002 local terms energy: -162.471025 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -565.426616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.426616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.051323 (E_RNA) where: Base-Base interactions energy: -406.515 where: short stacking energy: -153.767 Base-Backbone interact. energy: -0.160 local terms energy: -159.376273 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -47.732 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: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -542.930051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.930051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.648541 (E_RNA) where: Base-Base interactions energy: -401.001 where: short stacking energy: -150.082 Base-Backbone interact. energy: 4.020 local terms energy: -146.667438 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -555.594046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.594046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896340 (E_RNA) where: Base-Base interactions energy: -403.824 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.003 local terms energy: -152.068562 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -536.443726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.443726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.860120 (E_RNA) where: Base-Base interactions energy: -394.825 where: short stacking energy: -152.774 Base-Backbone interact. energy: -0.000 local terms energy: -142.034658 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -48.774 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: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -485.847854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.847854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.697394 (E_RNA) where: Base-Base interactions energy: -370.201 where: short stacking energy: -135.196 Base-Backbone interact. energy: -1.036 local terms energy: -115.460305 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -36.901 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: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -519.650579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.650579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.115562 (E_RNA) where: Base-Base interactions energy: -382.366 where: short stacking energy: -138.179 Base-Backbone interact. energy: -0.001 local terms energy: -137.748918 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -47.718 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: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -585.566103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.566103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.730646 (E_RNA) where: Base-Base interactions energy: -425.496 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.313 local terms energy: -159.922442 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -48.487 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: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -587.173360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.173360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.357942 (E_RNA) where: Base-Base interactions energy: -420.971 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.002 local terms energy: -166.385619 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -48.472 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: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -581.666822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.666822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.878834 (E_RNA) where: Base-Base interactions energy: -422.006 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.243 local terms energy: -159.629882 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -50.473 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: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -572.844867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.844867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.167607 (E_RNA) where: Base-Base interactions energy: -414.264 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.003 local terms energy: -158.900076 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -556.902930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.902930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.359787 (E_RNA) where: Base-Base interactions energy: -417.031 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.008 local terms energy: -140.320133 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -46.546 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: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -540.135765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.135765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.341288 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -143.013 Base-Backbone interact. energy: 1.202 local terms energy: -144.776403 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -43.477 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: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -560.769556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.769556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.880799 (E_RNA) where: Base-Base interactions energy: -415.450 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.016 local terms energy: -145.414925 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.523 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: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -542.015509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.015509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.730523 (E_RNA) where: Base-Base interactions energy: -389.533 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.023 local terms energy: -153.174109 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -532.099580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.099580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.519481 (E_RNA) where: Base-Base interactions energy: -385.734 where: short stacking energy: -142.267 Base-Backbone interact. energy: -0.006 local terms energy: -146.779604 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -48.294 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: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -486.869542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.869542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.112385 (E_RNA) where: Base-Base interactions energy: -371.176 where: short stacking energy: -135.040 Base-Backbone interact. energy: -1.156 local terms energy: -118.959512 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -587.868730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.868730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.915215 (E_RNA) where: Base-Base interactions energy: -426.263 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.003 local terms energy: -161.649480 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -49.443 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: 275 Temperature: 0.950000 Total energy: -586.624387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.624387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.867168 (E_RNA) where: Base-Base interactions energy: -423.595 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.001 local terms energy: -163.271242 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -51.386 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: 275 Temperature: 1.000000 Total energy: -574.311725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.311725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.463130 (E_RNA) where: Base-Base interactions energy: -414.554 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.287 local terms energy: -159.622013 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -51.078 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: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -570.441721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.441721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.656492 (E_RNA) where: Base-Base interactions energy: -416.853 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.125 local terms energy: -153.678356 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -575.212212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.212212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.612950 (E_RNA) where: Base-Base interactions energy: -418.139 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.001 local terms energy: -157.472850 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -50.040 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: 275 Temperature: 1.150000 Total energy: -539.431162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.431162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.871796 (E_RNA) where: Base-Base interactions energy: -390.646 where: short stacking energy: -145.455 Base-Backbone interact. energy: -0.005 local terms energy: -149.220569 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -547.911177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.911177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.154519 (E_RNA) where: Base-Base interactions energy: -393.092 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.049 local terms energy: -155.013474 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -49.554 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: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -531.875703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.875703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.383856 (E_RNA) where: Base-Base interactions energy: -403.408 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.022 local terms energy: -128.954112 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -46.980 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: 275 Temperature: 1.300000 Total energy: -510.384277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.384277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.281468 (E_RNA) where: Base-Base interactions energy: -385.202 where: short stacking energy: -148.574 Base-Backbone interact. energy: -0.002 local terms energy: -126.077419 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -46.677 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: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -462.334015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.334015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.173987 (E_RNA) where: Base-Base interactions energy: -344.225 where: short stacking energy: -124.017 Base-Backbone interact. energy: 3.972 local terms energy: -123.921309 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -590.746278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.746278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.964275 (E_RNA) where: Base-Base interactions energy: -423.085 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.004 local terms energy: -167.875949 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -53.883 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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -581.955633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.955633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.157130 (E_RNA) where: Base-Base interactions energy: -417.143 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.123 local terms energy: -164.891662 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -50.798 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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -568.886823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.886823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.933291 (E_RNA) where: Base-Base interactions energy: -410.431 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.002 local terms energy: -158.500739 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -50.367 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: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -571.049319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.049319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.218185 (E_RNA) where: Base-Base interactions energy: -404.046 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.002 local terms energy: -167.170615 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -47.957 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: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -552.803764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.803764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.018511 (E_RNA) where: Base-Base interactions energy: -400.413 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.001 local terms energy: -152.634918 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -556.783456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.783456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.959491 (E_RNA) where: Base-Base interactions energy: -413.692 where: short stacking energy: -156.288 Base-Backbone interact. energy: -0.042 local terms energy: -143.225684 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -47.583 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: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -544.121988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.121988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.537108 (E_RNA) where: Base-Base interactions energy: -404.681 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.015 local terms energy: -139.840849 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -48.724 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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -543.765960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.765960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.151789 (E_RNA) where: Base-Base interactions energy: -403.724 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.003 local terms energy: -140.424563 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -522.883279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.883279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.227516 (E_RNA) where: Base-Base interactions energy: -394.248 where: short stacking energy: -146.953 Base-Backbone interact. energy: -0.006 local terms energy: -128.973787 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -46.936 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: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -455.189430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.189430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.262663 (E_RNA) where: Base-Base interactions energy: -343.327 where: short stacking energy: -119.893 Base-Backbone interact. energy: -0.248 local terms energy: -114.687481 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -589.439369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.439369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.608090 (E_RNA) where: Base-Base interactions energy: -427.783 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.574 local terms energy: -161.250812 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -50.044 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: 277 Temperature: 0.950000 Total energy: -584.962901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.962901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.325164 (E_RNA) where: Base-Base interactions energy: -432.874 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.003 local terms energy: -152.447985 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -50.738 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: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -582.973711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.973711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.064476 (E_RNA) where: Base-Base interactions energy: -419.749 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.006 local terms energy: -163.309691 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -49.919 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: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -566.299143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.299143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.740428 (E_RNA) where: Base-Base interactions energy: -412.081 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.488 local terms energy: -154.171081 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -555.739766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.739766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.097457 (E_RNA) where: Base-Base interactions energy: -404.982 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.015 local terms energy: -151.100250 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -44.797 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: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -568.820930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.820930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.888218 (E_RNA) where: Base-Base interactions energy: -413.975 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.023 local terms energy: -154.890728 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -50.252 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: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -558.612719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.612719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.858464 (E_RNA) where: Base-Base interactions energy: -404.760 where: short stacking energy: -153.286 Base-Backbone interact. energy: -0.333 local terms energy: -153.766261 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -49.835 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: 277 Temperature: 1.250000 Total energy: -556.753285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.753285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.133300 (E_RNA) where: Base-Base interactions energy: -409.568 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.006 local terms energy: -147.558831 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -48.697 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: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -507.446424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.446424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.434291 (E_RNA) where: Base-Base interactions energy: -375.750 where: short stacking energy: -141.952 Base-Backbone interact. energy: 1.232 local terms energy: -133.915783 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -39.404 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: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -468.064973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.064973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.991878 (E_RNA) where: Base-Base interactions energy: -350.734 where: short stacking energy: -127.456 Base-Backbone interact. energy: 1.557 local terms energy: -126.571596 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 6.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -595.024943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.024943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.124439 (E_RNA) where: Base-Base interactions energy: -431.269 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.002 local terms energy: -163.853071 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -49.489 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: 278 Temperature: 0.950000 Total energy: -587.180376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.180376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.278474 (E_RNA) where: Base-Base interactions energy: -424.199 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.003 local terms energy: -163.969024 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -586.396117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.396117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.500232 (E_RNA) where: Base-Base interactions energy: -431.324 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.044 local terms energy: -155.131757 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -51.153 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: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -573.908978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.908978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.152173 (E_RNA) where: Base-Base interactions energy: -409.024 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.011 local terms energy: -165.117835 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -49.998 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: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -562.664633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.664633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.043874 (E_RNA) where: Base-Base interactions energy: -419.063 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.001 local terms energy: -143.980241 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.613 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: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -546.965164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.965164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.374481 (E_RNA) where: Base-Base interactions energy: -402.574 where: short stacking energy: -147.120 Base-Backbone interact. energy: -0.001 local terms energy: -144.799706 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -47.927 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: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -556.494646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.494646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.254635 (E_RNA) where: Base-Base interactions energy: -405.995 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.014 local terms energy: -151.245377 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -49.560 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: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -555.109984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.109984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.383182 (E_RNA) where: Base-Base interactions energy: -401.148 where: short stacking energy: -156.295 Base-Backbone interact. energy: -0.042 local terms energy: -154.193850 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -485.570024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.570024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.539533 (E_RNA) where: Base-Base interactions energy: -361.643 where: short stacking energy: -128.937 Base-Backbone interact. energy: -0.120 local terms energy: -125.336352 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -483.622276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.622276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.318849 (E_RNA) where: Base-Base interactions energy: -378.609 where: short stacking energy: -136.915 Base-Backbone interact. energy: -0.016 local terms energy: -105.694320 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -43.312 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: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -599.406356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.406356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.830046 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.001 local terms energy: -170.211778 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -586.926216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.926216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.434466 (E_RNA) where: Base-Base interactions energy: -421.900 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.001 local terms energy: -165.533327 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -585.630370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.630370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.896269 (E_RNA) where: Base-Base interactions energy: -420.481 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.005 local terms energy: -165.410763 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -51.543 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: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -569.154964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.154964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.603239 (E_RNA) where: Base-Base interactions energy: -413.563 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.005 local terms energy: -156.034876 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -50.888 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: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -569.242803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.242803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495710 (E_RNA) where: Base-Base interactions energy: -421.947 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.000 local terms energy: -147.548693 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -47.025 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: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -566.649357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.649357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.524889 (E_RNA) where: Base-Base interactions energy: -417.777 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.001 local terms energy: -149.746628 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -543.075129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.075129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.553138 (E_RNA) where: Base-Base interactions energy: -396.135 where: short stacking energy: -148.504 Base-Backbone interact. energy: 0.366 local terms energy: -147.784079 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -48.066 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: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -554.803987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.803987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.166831 (E_RNA) where: Base-Base interactions energy: -410.655 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.001 local terms energy: -144.510992 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -50.843 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: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -482.133908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.133908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.277995 (E_RNA) where: Base-Base interactions energy: -351.295 where: short stacking energy: -130.840 Base-Backbone interact. energy: -0.387 local terms energy: -133.596168 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -496.755879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.755879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.546098 (E_RNA) where: Base-Base interactions energy: -358.906 where: short stacking energy: -127.695 Base-Backbone interact. energy: -0.010 local terms energy: -138.630681 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -595.741293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.741293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.042916 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.041 local terms energy: -167.105579 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -588.320890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.320890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.726960 (E_RNA) where: Base-Base interactions energy: -421.888 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.000 local terms energy: -166.838804 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -578.421515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.421515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.586563 (E_RNA) where: Base-Base interactions energy: -414.876 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.003 local terms energy: -163.707174 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -50.245 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: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -575.863619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.863619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.366940 (E_RNA) where: Base-Base interactions energy: -423.805 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.001 local terms energy: -152.561402 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -567.509543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.509543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.824150 (E_RNA) where: Base-Base interactions energy: -405.710 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.000 local terms energy: -162.113405 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -49.566 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: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -567.872199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.872199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.262240 (E_RNA) where: Base-Base interactions energy: -413.103 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.001 local terms energy: -155.158529 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -50.081 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: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -560.837239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.837239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.100605 (E_RNA) where: Base-Base interactions energy: -407.505 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.001 local terms energy: -153.595216 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -48.652 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: 280 Temperature: 1.250000 Total energy: -543.704899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.704899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.548289 (E_RNA) where: Base-Base interactions energy: -389.882 where: short stacking energy: -152.255 Base-Backbone interact. energy: -0.093 local terms energy: -154.573911 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -48.502 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: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -507.863038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.863038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.371128 (E_RNA) where: Base-Base interactions energy: -372.261 where: short stacking energy: -150.523 Base-Backbone interact. energy: -0.612 local terms energy: -135.497559 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -42.883 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: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -473.197638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.197638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.529209 (E_RNA) where: Base-Base interactions energy: -346.646 where: short stacking energy: -131.715 Base-Backbone interact. energy: 1.110 local terms energy: -128.993138 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -592.636777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.636777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.354483 (E_RNA) where: Base-Base interactions energy: -427.685 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.180 local terms energy: -165.490072 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -52.603 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: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -585.570096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.570096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.727181 (E_RNA) where: Base-Base interactions energy: -419.017 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.041 local terms energy: -166.668521 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -51.268 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: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -584.037796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.037796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.242078 (E_RNA) where: Base-Base interactions energy: -421.822 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.000 local terms energy: -162.419864 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -51.955 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: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -578.536858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.536858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.740892 (E_RNA) where: Base-Base interactions energy: -424.217 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.001 local terms energy: -154.522893 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -49.963 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: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -572.109781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.193377 (E_RNA) where: Base-Base interactions energy: -419.824 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.006 local terms energy: -152.363346 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -51.560 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: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -576.251109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.251109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.457624 (E_RNA) where: Base-Base interactions energy: -416.914 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.000 local terms energy: -159.543761 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -51.701 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: 281 Temperature: 1.200000 Total energy: -565.743482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.743482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.904029 (E_RNA) where: Base-Base interactions energy: -410.108 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.239 local terms energy: -155.556676 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.350 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: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -521.531956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.531956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.144193 (E_RNA) where: Base-Base interactions energy: -387.801 where: short stacking energy: -145.340 Base-Backbone interact. energy: -0.043 local terms energy: -134.299594 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -49.574 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: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -533.096754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.096754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.014384 (E_RNA) where: Base-Base interactions energy: -404.033 where: short stacking energy: -153.942 Base-Backbone interact. energy: 3.879 local terms energy: -133.860045 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -50.340 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: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -462.872660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.872660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.126584 (E_RNA) where: Base-Base interactions energy: -341.674 where: short stacking energy: -118.078 Base-Backbone interact. energy: 1.629 local terms energy: -125.081436 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -594.136759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.136759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.391665 (E_RNA) where: Base-Base interactions energy: -426.547 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.001 local terms energy: -167.844291 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -52.061 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: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -593.380648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.380648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.686323 (E_RNA) where: Base-Base interactions energy: -425.399 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.000 local terms energy: -168.286925 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -51.094 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: 282 Temperature: 1.000000 Total energy: -577.715329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.715329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.157396 (E_RNA) where: Base-Base interactions energy: -427.928 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.003 local terms energy: -150.226825 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -51.078 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: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -575.932027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.932027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.450367 (E_RNA) where: Base-Base interactions energy: -421.986 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.003 local terms energy: -154.461003 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -569.011570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.011570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.403146 (E_RNA) where: Base-Base interactions energy: -415.338 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.002 local terms energy: -154.063257 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -566.839180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.839180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.119659 (E_RNA) where: Base-Base interactions energy: -420.261 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.127 local terms energy: -146.731381 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -47.040 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: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -541.940836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.940836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.070877 (E_RNA) where: Base-Base interactions energy: -407.686 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.005 local terms energy: -134.379589 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -46.371 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: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -547.173313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.173313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.249601 (E_RNA) where: Base-Base interactions energy: -405.625 where: short stacking energy: -149.802 Base-Backbone interact. energy: -0.300 local terms energy: -141.324359 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -50.824 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: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -547.618093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.618093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.448112 (E_RNA) where: Base-Base interactions energy: -393.048 where: short stacking energy: -154.968 Base-Backbone interact. energy: -0.001 local terms energy: -155.454634 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -467.835341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.835341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.732157 (E_RNA) where: Base-Base interactions energy: -354.660 where: short stacking energy: -128.106 Base-Backbone interact. energy: 0.985 local terms energy: -117.057019 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -594.221527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.221527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.404005 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.001 local terms energy: -172.320229 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -48.690 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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -584.613429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.613429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.924551 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.002 local terms energy: -158.313687 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -49.661 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: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -572.972128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.972128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.292116 (E_RNA) where: Base-Base interactions energy: -415.468 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.164 local terms energy: -157.660206 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -49.097 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: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -579.115025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.115025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404614 (E_RNA) where: Base-Base interactions energy: -414.898 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.002 local terms energy: -164.504697 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -50.347 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: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -568.676624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.676624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.951861 (E_RNA) where: Base-Base interactions energy: -413.082 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.001 local terms energy: -155.868354 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -50.246 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: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -551.301061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.301061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.785901 (E_RNA) where: Base-Base interactions energy: -405.703 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.008 local terms energy: -146.075335 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -50.445 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: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -550.253783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.253783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.417004 (E_RNA) where: Base-Base interactions energy: -409.638 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.291 local terms energy: -140.488027 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -48.564 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: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -544.693828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.693828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.765967 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.003 local terms energy: -136.521669 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -539.200177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.200177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.835907 (E_RNA) where: Base-Base interactions energy: -388.243 where: short stacking energy: -147.476 Base-Backbone interact. energy: -0.041 local terms energy: -151.854402 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -468.682797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.682797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.642190 (E_RNA) where: Base-Base interactions energy: -339.935 where: short stacking energy: -114.189 Base-Backbone interact. energy: -0.154 local terms energy: -129.553685 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -599.583427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.583427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.707815 (E_RNA) where: Base-Base interactions energy: -433.613 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.006 local terms energy: -166.089025 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -49.873 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: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -585.236812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.236812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.498143 (E_RNA) where: Base-Base interactions energy: -427.690 where: short stacking energy: -164.775 Base-Backbone interact. energy: -0.001 local terms energy: -157.807076 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -49.975 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: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -590.343777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.343777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.535635 (E_RNA) where: Base-Base interactions energy: -422.636 where: short stacking energy: -162.270 Base-Backbone interact. energy: -0.008 local terms energy: -167.890992 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -51.287 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: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -566.981516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.981516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.155316 (E_RNA) where: Base-Base interactions energy: -396.298 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.003 local terms energy: -170.853970 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.699 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: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -563.999388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.999388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.190091 (E_RNA) where: Base-Base interactions energy: -421.374 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.005 local terms energy: -142.810706 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -50.985 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: 284 Temperature: 1.150000 Total energy: -552.356956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.356956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.812564 (E_RNA) where: Base-Base interactions energy: -399.099 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.001 local terms energy: -153.712516 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -48.509 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: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -546.087821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.087821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.433337 (E_RNA) where: Base-Base interactions energy: -403.847 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.218 local terms energy: -142.368919 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -46.542 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: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -558.220394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.220394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.517539 (E_RNA) where: Base-Base interactions energy: -400.023 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.427 local terms energy: -158.068061 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -49.099 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: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -546.580214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.580214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.716070 (E_RNA) where: Base-Base interactions energy: -392.067 where: short stacking energy: -154.938 Base-Backbone interact. energy: -0.002 local terms energy: -154.646417 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -51.603 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -464.246110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.246110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.423290 (E_RNA) where: Base-Base interactions energy: -352.968 where: short stacking energy: -126.003 Base-Backbone interact. energy: 2.037 local terms energy: -114.492290 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -34.737 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: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -603.649468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.649468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.805873 (E_RNA) where: Base-Base interactions energy: -427.323 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.013 local terms energy: -176.470224 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -52.695 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: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -583.068952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.068952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.743649 (E_RNA) where: Base-Base interactions energy: -417.305 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.001 local terms energy: -167.454127 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -572.143715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.143715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.351465 (E_RNA) where: Base-Base interactions energy: -415.692 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.002 local terms energy: -156.657289 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -48.263 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: 285 Temperature: 1.050000 Total energy: -579.785770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.785770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.940066 (E_RNA) where: Base-Base interactions energy: -426.684 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.045 local terms energy: -153.211218 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -570.703566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.703566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.474582 (E_RNA) where: Base-Base interactions energy: -419.677 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.003 local terms energy: -151.795452 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -50.889 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: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -555.526538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.526538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.738603 (E_RNA) where: Base-Base interactions energy: -404.273 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.002 local terms energy: -151.464022 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -51.159 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: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -540.960399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.960399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.190126 (E_RNA) where: Base-Base interactions energy: -402.848 where: short stacking energy: -151.348 Base-Backbone interact. energy: -0.002 local terms energy: -138.339839 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -48.013 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: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -545.546286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.546286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.908325 (E_RNA) where: Base-Base interactions energy: -385.140 where: short stacking energy: -142.560 Base-Backbone interact. energy: -0.001 local terms energy: -160.766777 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -538.859683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.859683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.209187 (E_RNA) where: Base-Base interactions energy: -393.201 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.010 local terms energy: -146.998572 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -47.608 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: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -460.893087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.893087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.134445 (E_RNA) where: Base-Base interactions energy: -344.023 where: short stacking energy: -128.330 Base-Backbone interact. energy: 0.584 local terms energy: -122.695178 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -583.791506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.791506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.502080 (E_RNA) where: Base-Base interactions energy: -430.992 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.008 local terms energy: -154.370408 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -585.106922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.106922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.244144 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.003 local terms energy: -156.474397 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -50.135 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: 286 Temperature: 1.000000 Total energy: -577.228884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.228884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.555629 (E_RNA) where: Base-Base interactions energy: -423.385 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.001 local terms energy: -154.276232 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -570.118529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.118529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.446420 (E_RNA) where: Base-Base interactions energy: -417.970 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.158 local terms energy: -152.318573 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -48.994 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: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -569.558344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.558344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.912765 (E_RNA) where: Base-Base interactions energy: -417.082 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.007 local terms energy: -152.823201 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -50.160 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: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -552.227634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.227634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.699538 (E_RNA) where: Base-Base interactions energy: -408.908 where: short stacking energy: -154.676 Base-Backbone interact. energy: -0.002 local terms energy: -143.789468 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -551.960105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.960105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.070843 (E_RNA) where: Base-Base interactions energy: -396.546 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.170 local terms energy: -155.355482 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -50.774 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: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -536.199282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.199282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.195191 (E_RNA) where: Base-Base interactions energy: -395.588 where: short stacking energy: -149.060 Base-Backbone interact. energy: -0.001 local terms energy: -141.606000 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -532.058371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.058371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.472185 (E_RNA) where: Base-Base interactions energy: -386.836 where: short stacking energy: -142.004 Base-Backbone interact. energy: -0.004 local terms energy: -145.631638 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -45.988 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: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -453.048549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.048549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.653561 (E_RNA) where: Base-Base interactions energy: -334.335 where: short stacking energy: -124.608 Base-Backbone interact. energy: 0.143 local terms energy: -121.461440 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -581.796031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.796031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066429 (E_RNA) where: Base-Base interactions energy: -424.644 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.017 local terms energy: -157.821066 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -595.298284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.298284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.608865 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.575 local terms energy: -170.342972 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -51.186 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: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -578.196646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.196646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.283734 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.043 local terms energy: -161.575590 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -51.049 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: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -569.794326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.794326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.363888 (E_RNA) where: Base-Base interactions energy: -413.236 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.001 local terms energy: -157.590839 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -571.784940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.784940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.037863 (E_RNA) where: Base-Base interactions energy: -414.956 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.002 local terms energy: -157.079748 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -49.606 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: 287 Temperature: 1.150000 Total energy: -553.407307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.407307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.967084 (E_RNA) where: Base-Base interactions energy: -407.723 where: short stacking energy: -155.485 Base-Backbone interact. energy: 0.990 local terms energy: -147.233700 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -48.832 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: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -549.868460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.868460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.698111 (E_RNA) where: Base-Base interactions energy: -400.733 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.001 local terms energy: -149.964058 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -536.649379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.649379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.029777 (E_RNA) where: Base-Base interactions energy: -390.179 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.003 local terms energy: -146.848262 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -47.483 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: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -536.673851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.673851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.332293 (E_RNA) where: Base-Base interactions energy: -392.506 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.000 local terms energy: -144.826571 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -48.003 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: 287 Temperature: 1.350000 Total energy: -449.142828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.142828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.754513 (E_RNA) where: Base-Base interactions energy: -339.841 where: short stacking energy: -130.205 Base-Backbone interact. energy: 1.855 local terms energy: -113.769308 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -602.397858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.397858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.648901 (E_RNA) where: Base-Base interactions energy: -434.526 where: short stacking energy: -166.744 Base-Backbone interact. energy: 0.361 local terms energy: -168.483591 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -51.209 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: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -581.653609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.653609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.958545 (E_RNA) where: Base-Base interactions energy: -419.864 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.001 local terms energy: -162.093653 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -51.283 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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -570.060489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.060489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.225624 (E_RNA) where: Base-Base interactions energy: -409.663 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.003 local terms energy: -160.559833 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -47.186 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: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -576.201487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.201487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.356743 (E_RNA) where: Base-Base interactions energy: -419.942 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.001 local terms energy: -156.413796 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -51.917 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: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -579.661924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.661924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.916314 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.002 local terms energy: -165.899475 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -52.043 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: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -566.235911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.235911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.617848 (E_RNA) where: Base-Base interactions energy: -411.532 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.016 local terms energy: -155.070022 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -48.203 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: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -558.648466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.648466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.077724 (E_RNA) where: Base-Base interactions energy: -407.248 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.043 local terms energy: -151.787235 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -47.259 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: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -529.367592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.367592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.745508 (E_RNA) where: Base-Base interactions energy: -404.263 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.025 local terms energy: -125.457526 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -47.029 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: 288 Temperature: 1.300000 Total energy: -538.494093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.494093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.209791 (E_RNA) where: Base-Base interactions energy: -386.545 where: short stacking energy: -149.871 Base-Backbone interact. energy: -0.024 local terms energy: -152.640737 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -447.903235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.903235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.662062 (E_RNA) where: Base-Base interactions energy: -334.768 where: short stacking energy: -115.235 Base-Backbone interact. energy: 0.247 local terms energy: -115.141013 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -592.346893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.346893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.525256 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.005 local terms energy: -173.525713 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -51.155 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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -584.101630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.101630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.572779 (E_RNA) where: Base-Base interactions energy: -424.223 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.001 local terms energy: -160.695405 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -581.040886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.040886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.126862 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.001 local terms energy: -154.694707 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -566.296107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.296107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.921887 (E_RNA) where: Base-Base interactions energy: -414.700 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.042 local terms energy: -152.179285 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -570.729290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.729290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.162368 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.025 local terms energy: -155.714295 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.906 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: 289 Temperature: 1.150000 Total energy: -554.183970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.183970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.847163 (E_RNA) where: Base-Base interactions energy: -409.042 where: short stacking energy: -154.516 Base-Backbone interact. energy: -0.004 local terms energy: -145.801117 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -552.908202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.908202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.647979 (E_RNA) where: Base-Base interactions energy: -402.272 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.002 local terms energy: -151.374935 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -540.348734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.348734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.958162 (E_RNA) where: Base-Base interactions energy: -386.620 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.004 local terms energy: -154.333456 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -517.311284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.311284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.552079 (E_RNA) where: Base-Base interactions energy: -390.079 where: short stacking energy: -149.259 Base-Backbone interact. energy: -0.578 local terms energy: -126.895096 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -43.035 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: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -437.645755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.645755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.140233 (E_RNA) where: Base-Base interactions energy: -319.893 where: short stacking energy: -119.227 Base-Backbone interact. energy: -0.227 local terms energy: -121.020139 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -592.519546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.519546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.740117 (E_RNA) where: Base-Base interactions energy: -425.322 where: short stacking energy: -165.153 Base-Backbone interact. energy: -0.001 local terms energy: -167.417523 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.304 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: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -585.307488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.307488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.642810 (E_RNA) where: Base-Base interactions energy: -424.892 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.211 local terms energy: -160.539908 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -50.371 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: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -588.173828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.173828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.645582 (E_RNA) where: Base-Base interactions energy: -424.304 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.166 local terms energy: -164.385986 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -571.513582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.513582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.949798 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.001 local terms energy: -149.185382 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -571.783773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.783773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.206533 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.001 local terms energy: -148.907964 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -50.422 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: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -551.827960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.827960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.245289 (E_RNA) where: Base-Base interactions energy: -404.666 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.002 local terms energy: -147.577287 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -549.704869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.704869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.038324 (E_RNA) where: Base-Base interactions energy: -407.429 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.002 local terms energy: -142.607968 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -45.680 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: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -544.349919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.349919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.475835 (E_RNA) where: Base-Base interactions energy: -408.561 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.066 local terms energy: -135.849100 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -50.208 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: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -521.755665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.755665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.662248 (E_RNA) where: Base-Base interactions energy: -390.213 where: short stacking energy: -144.501 Base-Backbone interact. energy: -0.003 local terms energy: -132.445895 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -44.018 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: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -445.842040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.842040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.194394 (E_RNA) where: Base-Base interactions energy: -327.390 where: short stacking energy: -119.434 Base-Backbone interact. energy: 0.420 local terms energy: -124.224971 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -598.297168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.297168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.402594 (E_RNA) where: Base-Base interactions energy: -434.376 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.241 local terms energy: -163.784990 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -51.803 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: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -586.250637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.250637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.348054 (E_RNA) where: Base-Base interactions energy: -418.101 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.000 local terms energy: -168.246791 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -51.261 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: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -580.825968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.825968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.879933 (E_RNA) where: Base-Base interactions energy: -421.471 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.000 local terms energy: -159.408569 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -51.005 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: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -577.992616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.992616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.106208 (E_RNA) where: Base-Base interactions energy: -414.606 where: short stacking energy: -155.438 Base-Backbone interact. energy: 0.170 local terms energy: -163.669554 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -51.226 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: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -575.898630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.898630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.065019 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.079 local terms energy: -153.788451 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -49.426 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: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -543.950921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.950921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.589316 (E_RNA) where: Base-Base interactions energy: -403.410 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.007 local terms energy: -141.172829 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -46.397 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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -547.497840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.497840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.016965 (E_RNA) where: Base-Base interactions energy: -403.890 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.001 local terms energy: -145.420804 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -535.117579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.117579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.756675 (E_RNA) where: Base-Base interactions energy: -389.270 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.042 local terms energy: -146.444885 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -533.570362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.570362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.475531 (E_RNA) where: Base-Base interactions energy: -389.279 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.007 local terms energy: -145.189936 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -44.352 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: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -447.722054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.722054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.324032 (E_RNA) where: Base-Base interactions energy: -326.746 where: short stacking energy: -119.451 Base-Backbone interact. energy: -0.102 local terms energy: -123.475276 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -586.353893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.353893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.485515 (E_RNA) where: Base-Base interactions energy: -421.956 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.002 local terms energy: -164.527794 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -49.909 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -590.712874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.712874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.096404 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.000 local terms energy: -163.151820 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -49.471 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: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -579.205628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.205628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.771256 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.003 local terms energy: -160.047274 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.991 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: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -578.641126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.641126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.729664 (E_RNA) where: Base-Base interactions energy: -421.040 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.000 local terms energy: -157.688953 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -50.169 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: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -571.336691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.336691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.706647 (E_RNA) where: Base-Base interactions energy: -414.211 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.002 local terms energy: -157.847579 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -557.550312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.550312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.780679 (E_RNA) where: Base-Base interactions energy: -409.488 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.000 local terms energy: -148.292769 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -46.540 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: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -540.714365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.714365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.987875 (E_RNA) where: Base-Base interactions energy: -405.327 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.414 local terms energy: -135.246297 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -554.614377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.614377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.718689 (E_RNA) where: Base-Base interactions energy: -413.002 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.002 local terms energy: -141.714333 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -52.264 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: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -520.751556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.751556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.394083 (E_RNA) where: Base-Base interactions energy: -385.702 where: short stacking energy: -144.661 Base-Backbone interact. energy: -0.221 local terms energy: -135.471485 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -45.818 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: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -456.082713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.082713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.262902 (E_RNA) where: Base-Base interactions energy: -341.919 where: short stacking energy: -116.993 Base-Backbone interact. energy: -0.048 local terms energy: -115.296430 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -36.049 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: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -593.394030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.394030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.732058 (E_RNA) where: Base-Base interactions energy: -425.272 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.003 local terms energy: -168.456872 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -579.937499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.937499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.066196 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.124 local terms energy: -157.298652 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -49.731 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: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -583.704098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.704098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.133745 (E_RNA) where: Base-Base interactions energy: -419.452 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.001 local terms energy: -164.680932 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -51.054 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: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -571.254273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.254273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.027523 (E_RNA) where: Base-Base interactions energy: -413.883 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.198 local terms energy: -158.718909 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -566.537764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.537764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.900302 (E_RNA) where: Base-Base interactions energy: -420.295 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.014 local terms energy: -146.590497 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.842 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: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -547.761980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.761980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.345508 (E_RNA) where: Base-Base interactions energy: -405.158 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.001 local terms energy: -143.186336 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -530.465379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.465379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.948175 (E_RNA) where: Base-Base interactions energy: -411.829 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.012 local terms energy: -119.106959 where: bonds (distance) C4'-P energy: -6.715 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -47.437 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: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -551.394118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.394118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.919803 (E_RNA) where: Base-Base interactions energy: -405.963 where: short stacking energy: -157.009 Base-Backbone interact. energy: -0.006 local terms energy: -145.951205 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -531.167880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.167880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.508877 (E_RNA) where: Base-Base interactions energy: -383.784 where: short stacking energy: -154.144 Base-Backbone interact. energy: -0.004 local terms energy: -147.721058 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.257 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: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -456.502016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.502016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.359894 (E_RNA) where: Base-Base interactions energy: -336.085 where: short stacking energy: -126.020 Base-Backbone interact. energy: -0.247 local terms energy: -124.027600 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -38.630 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: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -581.650825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.650825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.696057 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.002 local terms energy: -156.338348 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. 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: -587.755431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.755431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.585946 (E_RNA) where: Base-Base interactions energy: -420.838 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.000 local terms energy: -167.747974 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -585.426971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.426971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.701155 (E_RNA) where: Base-Base interactions energy: -421.636 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.001 local terms energy: -164.064650 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -51.770 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: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -581.286202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.286202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.513169 (E_RNA) where: Base-Base interactions energy: -409.792 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.011 local terms energy: -171.709442 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -563.765450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.765450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.106686 (E_RNA) where: Base-Base interactions energy: -401.971 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.001 local terms energy: -162.134797 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -47.467 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: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -546.457140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.457140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.632458 (E_RNA) where: Base-Base interactions energy: -403.624 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.003 local terms energy: -143.005670 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -47.294 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: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -549.148268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.148268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.480995 (E_RNA) where: Base-Base interactions energy: -402.558 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.008 local terms energy: -146.914776 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.272 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: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -538.908465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.908465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.365740 (E_RNA) where: Base-Base interactions energy: -391.892 where: short stacking energy: -148.532 Base-Backbone interact. energy: -0.043 local terms energy: -147.430803 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -536.624325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.624325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.125427 (E_RNA) where: Base-Base interactions energy: -392.676 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.005 local terms energy: -144.444312 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -47.975 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: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -465.089431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.089431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.341898 (E_RNA) where: Base-Base interactions energy: -338.481 where: short stacking energy: -127.261 Base-Backbone interact. energy: 0.126 local terms energy: -128.986081 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -588.831108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.831108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.940407 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.002 local terms energy: -160.122353 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -50.917 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: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -590.956294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.956294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.202958 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.157 local terms energy: -169.219191 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -571.026621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.026621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.538860 (E_RNA) where: Base-Base interactions energy: -416.129 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.052 local terms energy: -155.358255 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -570.903317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.903317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.011982 (E_RNA) where: Base-Base interactions energy: -416.324 where: short stacking energy: -157.512 Base-Backbone interact. energy: -0.157 local terms energy: -154.530116 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -47.087 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: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -559.927101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.927101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.130234 (E_RNA) where: Base-Base interactions energy: -409.100 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.010 local terms energy: -151.020645 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -48.480 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: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -548.259083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.590829 (E_RNA) where: Base-Base interactions energy: -401.076 where: short stacking energy: -149.126 Base-Backbone interact. energy: -0.169 local terms energy: -147.345814 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -46.463 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: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -543.776671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.776671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.369847 (E_RNA) where: Base-Base interactions energy: -389.629 where: short stacking energy: -147.173 Base-Backbone interact. energy: -0.022 local terms energy: -154.719225 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -46.158 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: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -535.594874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.594874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.014372 (E_RNA) where: Base-Base interactions energy: -402.244 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.003 local terms energy: -133.767580 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -45.967 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: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -527.528402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.528402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.708652 (E_RNA) where: Base-Base interactions energy: -399.218 where: short stacking energy: -156.780 Base-Backbone interact. energy: 2.319 local terms energy: -130.809682 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -48.331 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: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -471.483164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.483164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.432200 (E_RNA) where: Base-Base interactions energy: -350.896 where: short stacking energy: -132.311 Base-Backbone interact. energy: 3.062 local terms energy: -125.598132 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -591.124737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.124737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.249321 (E_RNA) where: Base-Base interactions energy: -433.460 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.002 local terms energy: -157.787058 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -48.784 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: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -583.921948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.921948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.482161 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.122 local terms energy: -156.633738 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -51.127 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: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -576.682071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.682071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.995500 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.002 local terms energy: -159.653944 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -568.681054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.681054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.971323 (E_RNA) where: Base-Base interactions energy: -416.162 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.866 local terms energy: -151.982834 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -564.441932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.441932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.824562 (E_RNA) where: Base-Base interactions energy: -421.057 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.013 local terms energy: -143.754231 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -49.452 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: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -560.642150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.642150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.883428 (E_RNA) where: Base-Base interactions energy: -412.142 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.001 local terms energy: -148.740042 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -50.739 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: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -550.089497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.089497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.243184 (E_RNA) where: Base-Base interactions energy: -404.225 where: short stacking energy: -150.745 Base-Backbone interact. energy: -0.122 local terms energy: -145.895953 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -51.822 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: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -551.444799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.444799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.736069 (E_RNA) where: Base-Base interactions energy: -402.180 where: short stacking energy: -154.826 Base-Backbone interact. energy: -0.006 local terms energy: -149.549677 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -49.613 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: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -522.813838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.813838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.479828 (E_RNA) where: Base-Base interactions energy: -389.572 where: short stacking energy: -143.842 Base-Backbone interact. energy: 0.323 local terms energy: -134.231160 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -425.208989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.208989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.861558 (E_RNA) where: Base-Base interactions energy: -311.961 where: short stacking energy: -112.402 Base-Backbone interact. energy: -0.106 local terms energy: -115.795186 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -595.392553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.392553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.927916 (E_RNA) where: Base-Base interactions energy: -433.690 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.005 local terms energy: -162.233030 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -582.191882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.191882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.435308 (E_RNA) where: Base-Base interactions energy: -427.918 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.013 local terms energy: -154.504173 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -49.171 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: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -572.495285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.495285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.822061 (E_RNA) where: Base-Base interactions energy: -420.814 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.001 local terms energy: -152.007313 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -49.207 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: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -566.912832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.912832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.260068 (E_RNA) where: Base-Base interactions energy: -411.534 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.003 local terms energy: -155.722837 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -49.359 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: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -568.943033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.943033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.302918 (E_RNA) where: Base-Base interactions energy: -412.911 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.001 local terms energy: -156.391342 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -48.884 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: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -561.912164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.912164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.433528 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.007 local terms energy: -149.990658 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -48.532 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: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -549.116944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.116944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.548967 (E_RNA) where: Base-Base interactions energy: -415.628 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.001 local terms energy: -133.920319 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -47.891 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -533.361920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.361920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.771882 (E_RNA) where: Base-Base interactions energy: -387.296 where: short stacking energy: -147.251 Base-Backbone interact. energy: -0.290 local terms energy: -146.185692 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -46.885 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: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -530.568122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.568122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.229865 (E_RNA) where: Base-Base interactions energy: -392.907 where: short stacking energy: -142.912 Base-Backbone interact. energy: -0.014 local terms energy: -138.308621 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -450.198638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.198638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.506970 (E_RNA) where: Base-Base interactions energy: -346.110 where: short stacking energy: -126.533 Base-Backbone interact. energy: 3.369 local terms energy: -109.765579 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -588.969056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.969056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.320893 (E_RNA) where: Base-Base interactions energy: -422.291 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.002 local terms energy: -167.224392 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -594.455838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.455838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.576846 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.001 local terms energy: -173.070936 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -50.900 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: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -566.399351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.399351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.569660 (E_RNA) where: Base-Base interactions energy: -419.729 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.005 local terms energy: -147.631592 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.170 (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: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -568.108272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.108272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.459490 (E_RNA) where: Base-Base interactions energy: -409.676 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.173 local terms energy: -158.610042 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -571.464077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.464077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.626733 (E_RNA) where: Base-Base interactions energy: -418.738 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.295 local terms energy: -152.593342 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.727 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: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -564.885162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.885162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.736888 (E_RNA) where: Base-Base interactions energy: -416.408 where: short stacking energy: -160.551 Base-Backbone interact. energy: 1.341 local terms energy: -150.669926 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -47.365 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: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -542.730141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.730141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.194638 (E_RNA) where: Base-Base interactions energy: -400.482 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.003 local terms energy: -142.709256 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -522.180292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.180292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.708305 (E_RNA) where: Base-Base interactions energy: -387.606 where: short stacking energy: -150.505 Base-Backbone interact. energy: -0.166 local terms energy: -134.936164 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -46.926 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: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -533.126968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.126968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.651356 (E_RNA) where: Base-Base interactions energy: -387.541 where: short stacking energy: -144.841 Base-Backbone interact. energy: -0.126 local terms energy: -145.984246 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -438.939781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.939781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.156245 (E_RNA) where: Base-Base interactions energy: -337.162 where: short stacking energy: -129.472 Base-Backbone interact. energy: 0.617 local terms energy: -108.610768 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -595.754767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.754767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.050527 (E_RNA) where: Base-Base interactions energy: -423.700 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.003 local terms energy: -172.347488 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -52.717 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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -591.995696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.995696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.244204 (E_RNA) where: Base-Base interactions energy: -426.074 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.024 local terms energy: -166.146123 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -49.280 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: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -573.373990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.373990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.535025 (E_RNA) where: Base-Base interactions energy: -422.279 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.463 local terms energy: -150.792791 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -48.850 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: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -573.925629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.925629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.115113 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.007 local terms energy: -154.027453 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -561.683874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.683874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.846632 (E_RNA) where: Base-Base interactions energy: -416.405 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.014 local terms energy: -145.428082 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -48.850 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: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -550.341566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.341566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.093072 (E_RNA) where: Base-Base interactions energy: -413.757 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.003 local terms energy: -137.332506 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -541.823765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.823765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.100561 (E_RNA) where: Base-Base interactions energy: -405.257 where: short stacking energy: -154.529 Base-Backbone interact. energy: -0.007 local terms energy: -136.836632 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -544.070797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.070797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.266460 (E_RNA) where: Base-Base interactions energy: -393.263 where: short stacking energy: -144.356 Base-Backbone interact. energy: -0.002 local terms energy: -151.001217 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -49.827 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: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -523.736876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.736876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.218004 (E_RNA) where: Base-Base interactions energy: -389.783 where: short stacking energy: -143.587 Base-Backbone interact. energy: -0.245 local terms energy: -134.190489 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -431.133383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.133383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.989628 (E_RNA) where: Base-Base interactions energy: -329.303 where: short stacking energy: -126.314 Base-Backbone interact. energy: 0.559 local terms energy: -106.244836 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -593.853915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.853915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.103058 (E_RNA) where: Base-Base interactions energy: -436.245 where: short stacking energy: -174.210 Base-Backbone interact. energy: -0.045 local terms energy: -157.813219 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -49.931 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: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -582.396020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.396020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.688278 (E_RNA) where: Base-Base interactions energy: -420.257 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.024 local terms energy: -162.407915 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -574.346202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.346202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.563496 (E_RNA) where: Base-Base interactions energy: -417.880 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.291 local terms energy: -156.392480 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -575.577129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.577129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.757744 (E_RNA) where: Base-Base interactions energy: -418.101 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.012 local terms energy: -157.644277 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -50.817 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: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -552.883342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.883342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.293268 (E_RNA) where: Base-Base interactions energy: -403.587 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.003 local terms energy: -149.704021 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -555.024201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.024201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.446696 (E_RNA) where: Base-Base interactions energy: -412.455 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.046 local terms energy: -142.945444 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -555.672323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.672323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.093213 (E_RNA) where: Base-Base interactions energy: -410.329 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.001 local terms energy: -145.762952 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -48.888 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: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -539.120680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.120680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.532566 (E_RNA) where: Base-Base interactions energy: -395.249 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.002 local terms energy: -144.281084 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -517.844672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.844672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.066896 (E_RNA) where: Base-Base interactions energy: -383.182 where: short stacking energy: -147.193 Base-Backbone interact. energy: -0.001 local terms energy: -134.883901 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -44.065 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: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -427.479609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.479609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.110339 (E_RNA) where: Base-Base interactions energy: -309.198 where: short stacking energy: -116.517 Base-Backbone interact. energy: 1.955 local terms energy: -123.867442 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -591.881496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.881496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.180682 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.000 local terms energy: -164.386574 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -578.039728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.039728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.193125 (E_RNA) where: Base-Base interactions energy: -423.071 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.244 local terms energy: -154.877488 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -47.842 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: 301 Temperature: 1.000000 Total energy: -580.738645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.738645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.812750 (E_RNA) where: Base-Base interactions energy: -420.210 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.006 local terms energy: -160.596085 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -565.283269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.283269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.626008 (E_RNA) where: Base-Base interactions energy: -415.589 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.211 local terms energy: -149.826301 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -50.106 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: 301 Temperature: 1.100000 Total energy: -552.958279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.958279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.231226 (E_RNA) where: Base-Base interactions energy: -404.403 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.006 local terms energy: -148.822435 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -45.873 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: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -549.838755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.838755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.986691 (E_RNA) where: Base-Base interactions energy: -403.227 where: short stacking energy: -154.197 Base-Backbone interact. energy: 0.143 local terms energy: -146.903389 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -48.103 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: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -538.293025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.293025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.633071 (E_RNA) where: Base-Base interactions energy: -400.271 where: short stacking energy: -154.375 Base-Backbone interact. energy: -0.003 local terms energy: -138.360058 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -48.471 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: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -546.815518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.815518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.373540 (E_RNA) where: Base-Base interactions energy: -400.513 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.124 local terms energy: -146.735617 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -530.719276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.719276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.219662 (E_RNA) where: Base-Base interactions energy: -388.813 where: short stacking energy: -149.544 Base-Backbone interact. energy: -0.001 local terms energy: -142.405928 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -51.118 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -436.189174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.189174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.806721 (E_RNA) where: Base-Base interactions energy: -336.465 where: short stacking energy: -121.317 Base-Backbone interact. energy: 1.144 local terms energy: -102.486259 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -596.982879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.982879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.080789 (E_RNA) where: Base-Base interactions energy: -431.863 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.002 local terms energy: -165.215928 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -576.059342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.059342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.373271 (E_RNA) where: Base-Base interactions energy: -421.239 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.003 local terms energy: -155.130882 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -575.819680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.819680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.969561 (E_RNA) where: Base-Base interactions energy: -409.844 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.002 local terms energy: -166.123607 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -566.594196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.594196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.879195 (E_RNA) where: Base-Base interactions energy: -414.134 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.006 local terms energy: -159.251050 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.511 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -557.284273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.284273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.644851 (E_RNA) where: Base-Base interactions energy: -404.459 where: short stacking energy: -151.445 Base-Backbone interact. energy: -0.001 local terms energy: -153.184693 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -49.250 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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -560.928934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.928934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.189341 (E_RNA) where: Base-Base interactions energy: -407.034 where: short stacking energy: -152.011 Base-Backbone interact. energy: -0.001 local terms energy: -154.154509 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -48.638 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: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -546.816359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.816359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.238472 (E_RNA) where: Base-Base interactions energy: -400.239 where: short stacking energy: -146.232 Base-Backbone interact. energy: -0.004 local terms energy: -146.995349 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -50.139 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: 302 Temperature: 1.250000 Total energy: -538.665381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.665381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.707153 (E_RNA) where: Base-Base interactions energy: -391.758 where: short stacking energy: -151.927 Base-Backbone interact. energy: -0.225 local terms energy: -147.724265 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -48.635 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: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -532.186616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.186616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.967162 (E_RNA) where: Base-Base interactions energy: -385.024 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.001 local terms energy: -147.941887 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -46.111 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: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -454.083718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.083718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.997495 (E_RNA) where: Base-Base interactions energy: -328.516 where: short stacking energy: -117.494 Base-Backbone interact. energy: 1.194 local terms energy: -130.675696 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -592.374350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.374350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.727350 (E_RNA) where: Base-Base interactions energy: -428.312 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.001 local terms energy: -164.414585 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -589.429426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.429426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.647176 (E_RNA) where: Base-Base interactions energy: -428.432 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.000 local terms energy: -161.214664 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -50.325 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: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -575.584172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.584172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.395705 (E_RNA) where: Base-Base interactions energy: -421.322 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.002 local terms energy: -155.201936 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -571.871500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.871500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.243506 (E_RNA) where: Base-Base interactions energy: -419.659 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.002 local terms energy: -153.142416 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -557.485110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.485110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.097244 (E_RNA) where: Base-Base interactions energy: -410.558 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.002 local terms energy: -147.538138 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -551.080643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.080643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.212884 (E_RNA) where: Base-Base interactions energy: -395.989 where: short stacking energy: -150.214 Base-Backbone interact. energy: -0.023 local terms energy: -155.201372 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.011 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: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -558.598516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.598516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.757416 (E_RNA) where: Base-Base interactions energy: -399.053 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.002 local terms energy: -159.702136 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -530.246396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.246396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.029943 (E_RNA) where: Base-Base interactions energy: -393.323 where: short stacking energy: -147.058 Base-Backbone interact. energy: -0.700 local terms energy: -137.006364 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -537.281558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.281558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.573867 (E_RNA) where: Base-Base interactions energy: -405.905 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.003 local terms energy: -131.666041 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -3.062 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -49.072 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: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -458.496976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.496976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.499348 (E_RNA) where: Base-Base interactions energy: -355.570 where: short stacking energy: -125.128 Base-Backbone interact. energy: -0.282 local terms energy: -106.647194 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -588.949351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.949351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.053772 (E_RNA) where: Base-Base interactions energy: -426.216 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.005 local terms energy: -162.833463 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -51.388 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -589.516448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.516448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.530834 (E_RNA) where: Base-Base interactions energy: -427.441 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.001 local terms energy: -162.351873 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -578.290677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.290677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.704416 (E_RNA) where: Base-Base interactions energy: -417.958 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.013 local terms energy: -160.734121 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -48.359 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: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -578.314925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.314925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.611164 (E_RNA) where: Base-Base interactions energy: -415.855 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.001 local terms energy: -162.754729 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.376 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -568.596688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.596688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.219420 (E_RNA) where: Base-Base interactions energy: -411.797 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.009 local terms energy: -157.413710 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -562.450598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.450598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.609745 (E_RNA) where: Base-Base interactions energy: -414.486 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.001 local terms energy: -148.122745 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -48.727 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: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -549.668542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.668542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.131998 (E_RNA) where: Base-Base interactions energy: -390.378 where: short stacking energy: -147.619 Base-Backbone interact. energy: -0.002 local terms energy: -161.376862 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -541.241171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.241171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.837296 (E_RNA) where: Base-Base interactions energy: -399.822 where: short stacking energy: -154.773 Base-Backbone interact. energy: -0.016 local terms energy: -141.999553 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -48.294 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: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -527.709223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.709223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.632049 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.002 local terms energy: -133.568874 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -464.556127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.556127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.275964 (E_RNA) where: Base-Base interactions energy: -335.654 where: short stacking energy: -126.023 Base-Backbone interact. energy: 0.684 local terms energy: -131.305925 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -583.568272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.568272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.683738 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -167.859 Base-Backbone interact. energy: -0.124 local terms energy: -157.511154 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -49.848 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: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -595.601308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.601308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.704536 (E_RNA) where: Base-Base interactions energy: -425.750 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.001 local terms energy: -169.953180 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -51.850 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: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -590.558290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.558290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.664315 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.445 local terms energy: -164.313431 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -53.009 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -576.279649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.279649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.812750 (E_RNA) where: Base-Base interactions energy: -417.576 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.001 local terms energy: -159.235036 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -50.617 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: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -576.871163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.871163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.315337 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -159.669 Base-Backbone interact. energy: 1.227 local terms energy: -162.966709 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -51.043 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: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -566.913895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.913895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.271276 (E_RNA) where: Base-Base interactions energy: -412.662 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.001 local terms energy: -155.855571 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -562.045595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.045595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.686512 (E_RNA) where: Base-Base interactions energy: -402.737 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.000 local terms energy: -159.949170 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -542.569311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.569311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.920024 (E_RNA) where: Base-Base interactions energy: -396.136 where: short stacking energy: -155.939 Base-Backbone interact. energy: -0.159 local terms energy: -146.625044 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -50.508 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: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -539.874515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.874515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.420067 (E_RNA) where: Base-Base interactions energy: -392.480 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.787 local terms energy: -147.153136 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -465.208563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.208563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.744105 (E_RNA) where: Base-Base interactions energy: -342.264 where: short stacking energy: -121.879 Base-Backbone interact. energy: 2.658 local terms energy: -127.138273 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -36.896 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: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -591.924565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.924565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.260060 (E_RNA) where: Base-Base interactions energy: -430.357 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.122 local terms energy: -161.781345 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.415 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: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -584.802967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.802967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.141407 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.000 local terms energy: -149.782916 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -585.117497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.117497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.205758 (E_RNA) where: Base-Base interactions energy: -424.950 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.001 local terms energy: -160.255219 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -51.207 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: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -582.505964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.505964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.762902 (E_RNA) where: Base-Base interactions energy: -420.541 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.004 local terms energy: -163.146202 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -563.782393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.782393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.515899 (E_RNA) where: Base-Base interactions energy: -402.604 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.126 local terms energy: -161.786255 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -558.301141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.301141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.884116 (E_RNA) where: Base-Base interactions energy: -411.526 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.056 local terms energy: -147.345308 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -551.821633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.821633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.245754 (E_RNA) where: Base-Base interactions energy: -408.682 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.002 local terms energy: -143.561267 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -46.818 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: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -536.041120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.041120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.399887 (E_RNA) where: Base-Base interactions energy: -399.580 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.027 local terms energy: -136.793207 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -48.497 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: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -539.105009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.105009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.576814 (E_RNA) where: Base-Base interactions energy: -396.652 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.044 local terms energy: -142.881263 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -48.507 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: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -467.913117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.913117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.754227 (E_RNA) where: Base-Base interactions energy: -353.959 where: short stacking energy: -137.249 Base-Backbone interact. energy: 8.188 local terms energy: -123.983677 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -595.268286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.268286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.303849 (E_RNA) where: Base-Base interactions energy: -427.909 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.007 local terms energy: -167.387517 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -51.882 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: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -580.118299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.118299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.340701 (E_RNA) where: Base-Base interactions energy: -422.798 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.003 local terms energy: -157.540100 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -50.028 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: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -579.510220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.787779 (E_RNA) where: Base-Base interactions energy: -417.872 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.001 local terms energy: -161.915122 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -51.451 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: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -573.320429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.320429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.569258 (E_RNA) where: Base-Base interactions energy: -421.170 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.123 local terms energy: -152.275743 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -47.290 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: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -568.779033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.779033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.003182 (E_RNA) where: Base-Base interactions energy: -406.746 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.011 local terms energy: -162.245854 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -49.713 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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -555.799724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.799724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.931890 (E_RNA) where: Base-Base interactions energy: -409.093 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.001 local terms energy: -146.838654 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -51.195 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: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -554.295534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.295534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.480663 (E_RNA) where: Base-Base interactions energy: -401.815 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.255 local terms energy: -152.410470 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -49.904 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: 307 Temperature: 1.250000 Total energy: -536.251713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.251713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.905767 (E_RNA) where: Base-Base interactions energy: -388.613 where: short stacking energy: -151.383 Base-Backbone interact. energy: -0.206 local terms energy: -148.086507 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -532.543776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.543776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.934070 (E_RNA) where: Base-Base interactions energy: -394.824 where: short stacking energy: -150.379 Base-Backbone interact. energy: 1.165 local terms energy: -139.275124 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -452.711697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.711697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.136928 (E_RNA) where: Base-Base interactions energy: -328.979 where: short stacking energy: -117.607 Base-Backbone interact. energy: -0.114 local terms energy: -126.044196 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -596.491715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.491715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.757965 (E_RNA) where: Base-Base interactions energy: -427.234 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.002 local terms energy: -169.521302 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -580.223490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.223490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.395098 (E_RNA) where: Base-Base interactions energy: -418.278 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.216 local terms energy: -161.900542 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -49.195 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: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -577.921465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.921465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.070929 (E_RNA) where: Base-Base interactions energy: -417.852 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.043 local terms energy: -160.175696 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -575.609543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.609543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.260447 (E_RNA) where: Base-Base interactions energy: -417.820 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.003 local terms energy: -158.438231 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -568.983745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.983745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.051566 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.003 local terms energy: -151.047778 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -50.204 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: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -570.597314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.597314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.581997 (E_RNA) where: Base-Base interactions energy: -409.564 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.003 local terms energy: -162.015472 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -51.027 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: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -552.183070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.183070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.577594 (E_RNA) where: Base-Base interactions energy: -408.988 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.003 local terms energy: -143.586132 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -50.089 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: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -545.601513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.601513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.781876 (E_RNA) where: Base-Base interactions energy: -399.921 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.008 local terms energy: -145.852575 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -48.695 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: 308 Temperature: 1.300000 Total energy: -535.871490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.871490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.529375 (E_RNA) where: Base-Base interactions energy: -389.109 where: short stacking energy: -152.097 Base-Backbone interact. energy: 0.515 local terms energy: -147.935138 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -47.275 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: 308 Temperature: 1.350000 Total energy: -452.146518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.146518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.066885 (E_RNA) where: Base-Base interactions energy: -341.932 where: short stacking energy: -124.553 Base-Backbone interact. energy: 6.398 local terms energy: -119.532527 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -599.541894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.541894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.830409 (E_RNA) where: Base-Base interactions energy: -426.842 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.000 local terms energy: -172.987529 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -50.088 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: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -586.122812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.122812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.371524 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.002 local terms energy: -161.237698 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -51.701 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: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -573.437031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.437031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.799421 (E_RNA) where: Base-Base interactions energy: -420.195 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.002 local terms energy: -153.601946 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -48.340 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: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -568.601649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.601649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.045563 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.023 local terms energy: -152.497639 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -550.095470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.095470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.521105 (E_RNA) where: Base-Base interactions energy: -403.614 where: short stacking energy: -158.068 Base-Backbone interact. energy: -0.002 local terms energy: -146.905452 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -48.786 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: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -571.523356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.523356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.782303 (E_RNA) where: Base-Base interactions energy: -417.172 where: short stacking energy: -155.023 Base-Backbone interact. energy: 2.136 local terms energy: -157.060103 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -550.361246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.361246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.644808 (E_RNA) where: Base-Base interactions energy: -397.347 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.038 local terms energy: -153.260197 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -47.539 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: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -537.986816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.986816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.666188 (E_RNA) where: Base-Base interactions energy: -399.591 where: short stacking energy: -153.195 Base-Backbone interact. energy: -0.073 local terms energy: -140.038127 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -529.403108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.403108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.774828 (E_RNA) where: Base-Base interactions energy: -390.985 where: short stacking energy: -146.723 Base-Backbone interact. energy: -0.064 local terms energy: -138.726276 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -46.876 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -443.941847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.941847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.325246 (E_RNA) where: Base-Base interactions energy: -332.482 where: short stacking energy: -116.561 Base-Backbone interact. energy: 0.558 local terms energy: -119.401632 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 7.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -595.471069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.471069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.591001 (E_RNA) where: Base-Base interactions energy: -430.698 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.001 local terms energy: -164.892151 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -50.343 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: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -589.135092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.135092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.297533 (E_RNA) where: Base-Base interactions energy: -429.506 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.000 local terms energy: -159.790663 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -51.565 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: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -578.746940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.746940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.859583 (E_RNA) where: Base-Base interactions energy: -413.122 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.001 local terms energy: -165.737192 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -49.939 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: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -582.100540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.100540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.558221 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.003 local terms energy: -163.638661 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -49.907 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: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -570.870626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.870626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.264561 (E_RNA) where: Base-Base interactions energy: -422.214 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.141 local terms energy: -148.909275 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -51.941 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: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -557.367306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.367306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.692531 (E_RNA) where: Base-Base interactions energy: -413.549 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.002 local terms energy: -144.142190 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -48.882 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: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -555.515690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.515690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.865474 (E_RNA) where: Base-Base interactions energy: -405.085 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.004 local terms energy: -150.777022 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -540.628975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.628975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.301440 (E_RNA) where: Base-Base interactions energy: -391.446 where: short stacking energy: -147.774 Base-Backbone interact. energy: -0.082 local terms energy: -149.773678 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -540.834239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.834239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.290713 (E_RNA) where: Base-Base interactions energy: -403.296 where: short stacking energy: -149.421 Base-Backbone interact. energy: -0.209 local terms energy: -137.785996 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -50.451 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: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -448.676239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.676239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.670661 (E_RNA) where: Base-Base interactions energy: -331.708 where: short stacking energy: -114.676 Base-Backbone interact. energy: 0.389 local terms energy: -119.352145 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -602.632227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.632227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.911704 (E_RNA) where: Base-Base interactions energy: -432.653 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.000 local terms energy: -170.258150 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -52.651 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: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -584.545902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.545902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.832806 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.002 local terms energy: -167.954365 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -48.271 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: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -583.639927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.639927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.971728 (E_RNA) where: Base-Base interactions energy: -419.087 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.156 local terms energy: -164.728720 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -50.100 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: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -575.831302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.831302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.315274 (E_RNA) where: Base-Base interactions energy: -416.341 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.001 local terms energy: -159.972941 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -52.553 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: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -572.400093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.400093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.536096 (E_RNA) where: Base-Base interactions energy: -420.055 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.002 local terms energy: -152.479108 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -51.038 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: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -568.582807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.582807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.415139 (E_RNA) where: Base-Base interactions energy: -414.666 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.004 local terms energy: -154.745455 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -47.385 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: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -559.371408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.371408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.935322 (E_RNA) where: Base-Base interactions energy: -409.814 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.912 local terms energy: -149.208978 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -48.922 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: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -550.348287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.348287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.670222 (E_RNA) where: Base-Base interactions energy: -404.393 where: short stacking energy: -150.994 Base-Backbone interact. energy: -0.003 local terms energy: -146.273874 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -48.481 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: 311 Temperature: 1.300000 Total energy: -530.835331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.835331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.123743 (E_RNA) where: Base-Base interactions energy: -386.825 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.044 local terms energy: -144.254961 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -50.402 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: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -436.787120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.787120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.731960 (E_RNA) where: Base-Base interactions energy: -324.835 where: short stacking energy: -108.880 Base-Backbone interact. energy: -0.109 local terms energy: -113.788649 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -597.136074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.136074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.210241 (E_RNA) where: Base-Base interactions energy: -425.615 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.002 local terms energy: -171.593466 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -590.106414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.106414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.629201 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.002 local terms energy: -164.868936 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -52.163 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: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -582.337008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.337008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.519484 (E_RNA) where: Base-Base interactions energy: -421.019 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.001 local terms energy: -161.499074 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -575.664074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.664074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.981828 (E_RNA) where: Base-Base interactions energy: -429.883 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.041 local terms energy: -146.057498 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.580 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: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -576.940023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.940023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.512504 (E_RNA) where: Base-Base interactions energy: -419.549 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.582 local terms energy: -157.381796 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -564.615046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.615046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.082786 (E_RNA) where: Base-Base interactions energy: -408.205 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.000 local terms energy: -156.877350 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -51.499 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: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -547.850380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.850380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.205395 (E_RNA) where: Base-Base interactions energy: -409.535 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.009 local terms energy: -138.661724 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -47.780 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: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -538.981235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.981235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.718633 (E_RNA) where: Base-Base interactions energy: -409.426 where: short stacking energy: -150.904 Base-Backbone interact. energy: -0.043 local terms energy: -130.249074 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -515.506565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.506565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.547175 (E_RNA) where: Base-Base interactions energy: -373.686 where: short stacking energy: -134.948 Base-Backbone interact. energy: -0.515 local terms energy: -141.727244 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -454.521255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.521255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.622041 (E_RNA) where: Base-Base interactions energy: -341.976 where: short stacking energy: -131.293 Base-Backbone interact. energy: -0.758 local terms energy: -116.888292 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -595.089736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.089736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.513595 (E_RNA) where: Base-Base interactions energy: -427.363 where: short stacking energy: -166.844 Base-Backbone interact. energy: 0.327 local terms energy: -168.477415 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -51.386 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: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -582.312882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.312882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.605202 (E_RNA) where: Base-Base interactions energy: -418.253 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.003 local terms energy: -164.349254 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -583.394503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.394503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.512767 (E_RNA) where: Base-Base interactions energy: -421.049 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.000 local terms energy: -162.463553 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -51.425 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: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -586.929097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.929097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.253885 (E_RNA) where: Base-Base interactions energy: -418.934 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.002 local terms energy: -168.317389 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -52.001 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: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -561.701455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.701455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.257045 (E_RNA) where: Base-Base interactions energy: -413.602 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.383 local terms energy: -148.271183 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -557.439367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.439367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.086203 (E_RNA) where: Base-Base interactions energy: -395.398 where: short stacking energy: -153.600 Base-Backbone interact. energy: -0.001 local terms energy: -162.687095 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -546.562144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.562144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.840098 (E_RNA) where: Base-Base interactions energy: -410.710 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.001 local terms energy: -136.129569 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -48.468 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: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -529.528790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.528790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.322341 (E_RNA) where: Base-Base interactions energy: -394.807 where: short stacking energy: -150.850 Base-Backbone interact. energy: 0.156 local terms energy: -137.220844 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -512.569444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.569444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.771157 (E_RNA) where: Base-Base interactions energy: -380.810 where: short stacking energy: -141.142 Base-Backbone interact. energy: -0.503 local terms energy: -131.457593 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -48.144 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: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -448.485839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.485839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.195984 (E_RNA) where: Base-Base interactions energy: -332.215 where: short stacking energy: -126.030 Base-Backbone interact. energy: 1.544 local terms energy: -124.524645 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 6.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -596.125424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.125424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.235731 (E_RNA) where: Base-Base interactions energy: -432.551 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.043 local terms energy: -163.641222 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -47.565 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: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -594.479753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.479753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.617082 (E_RNA) where: Base-Base interactions energy: -430.076 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.001 local terms energy: -164.540630 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.214 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: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -576.171527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.171527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.294911 (E_RNA) where: Base-Base interactions energy: -411.621 where: short stacking energy: -155.705 Base-Backbone interact. energy: 0.175 local terms energy: -164.848939 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.149 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: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -575.728357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.728357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.436401 (E_RNA) where: Base-Base interactions energy: -410.061 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.025 local terms energy: -166.350226 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -51.258 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: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -568.128273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.128273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.834420 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.005 local terms energy: -141.553396 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -50.738 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: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -569.892180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.892180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.265239 (E_RNA) where: Base-Base interactions energy: -412.199 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.591 local terms energy: -157.475727 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -557.589805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.589805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.226346 (E_RNA) where: Base-Base interactions energy: -404.519 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.002 local terms energy: -153.705264 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -52.076 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: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -528.113207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.113207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.623778 (E_RNA) where: Base-Base interactions energy: -390.673 where: short stacking energy: -152.115 Base-Backbone interact. energy: -0.004 local terms energy: -138.161373 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -523.889473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.889473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.559890 (E_RNA) where: Base-Base interactions energy: -386.115 where: short stacking energy: -144.991 Base-Backbone interact. energy: -0.007 local terms energy: -138.437773 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -464.726512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.726512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.988522 (E_RNA) where: Base-Base interactions energy: -339.556 where: short stacking energy: -125.316 Base-Backbone interact. energy: -0.640 local terms energy: -128.792488 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -594.205944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.205944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.707250 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.000 local terms energy: -162.862018 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -583.401799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.401799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.603532 (E_RNA) where: Base-Base interactions energy: -420.440 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.003 local terms energy: -163.160596 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -52.019 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: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -578.353225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.353225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.937064 (E_RNA) where: Base-Base interactions energy: -424.490 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.037 local terms energy: -154.409396 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -47.961 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: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -579.072620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.072620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.564355 (E_RNA) where: Base-Base interactions energy: -415.911 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.294 local terms energy: -163.358470 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -52.628 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: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -568.456341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.456341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.862920 (E_RNA) where: Base-Base interactions energy: -413.114 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.264 local terms energy: -155.484819 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -50.939 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: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -562.757113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.757113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.158355 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -152.896 Base-Backbone interact. energy: -0.001 local terms energy: -158.526108 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -545.294659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.294659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.575476 (E_RNA) where: Base-Base interactions energy: -397.860 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.042 local terms energy: -147.673498 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -49.056 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: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -531.667935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.667935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.462901 (E_RNA) where: Base-Base interactions energy: -399.454 where: short stacking energy: -153.738 Base-Backbone interact. energy: -0.281 local terms energy: -132.728157 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -48.901 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: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -535.245866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.245866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.097757 (E_RNA) where: Base-Base interactions energy: -402.708 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.167 local terms energy: -133.222095 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -46.647 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: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -461.250075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.250075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.514780 (E_RNA) where: Base-Base interactions energy: -336.772 where: short stacking energy: -121.911 Base-Backbone interact. energy: -0.053 local terms energy: -126.689890 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -598.091032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.091032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.611020 (E_RNA) where: Base-Base interactions energy: -425.624 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.003 local terms energy: -172.984101 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -52.285 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: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -585.365840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.365840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.789236 (E_RNA) where: Base-Base interactions energy: -416.432 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.004 local terms energy: -169.352406 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -578.681562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.681562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.430862 (E_RNA) where: Base-Base interactions energy: -425.666 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.006 local terms energy: -153.758823 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -50.209 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: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -575.680473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.680473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.207033 (E_RNA) where: Base-Base interactions energy: -418.085 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.027 local terms energy: -158.094752 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -563.250535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.250535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.595032 (E_RNA) where: Base-Base interactions energy: -407.639 where: short stacking energy: -155.198 Base-Backbone interact. energy: -0.007 local terms energy: -155.949704 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -46.269 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: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -563.748607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.748607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.011380 (E_RNA) where: Base-Base interactions energy: -409.476 where: short stacking energy: -153.865 Base-Backbone interact. energy: -0.413 local terms energy: -154.122194 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -48.824 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: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -550.344247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.344247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.781260 (E_RNA) where: Base-Base interactions energy: -406.656 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.080 local terms energy: -144.045099 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -49.455 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -552.829720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.829720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.040731 (E_RNA) where: Base-Base interactions energy: -404.636 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.240 local terms energy: -148.164747 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -48.588 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: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -532.169674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.169674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.590598 (E_RNA) where: Base-Base interactions energy: -386.946 where: short stacking energy: -148.645 Base-Backbone interact. energy: 1.284 local terms energy: -146.928796 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -444.331890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.331890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.549483 (E_RNA) where: Base-Base interactions energy: -328.826 where: short stacking energy: -113.648 Base-Backbone interact. energy: -0.165 local terms energy: -119.558593 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 4.218 (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: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -588.908779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.908779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.181781 (E_RNA) where: Base-Base interactions energy: -423.506 where: short stacking energy: -167.538 Base-Backbone interact. energy: 0.207 local terms energy: -165.882607 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -582.463748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.463748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.688681 (E_RNA) where: Base-Base interactions energy: -425.042 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.009 local terms energy: -157.637343 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -48.206 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: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -578.268188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.268188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.841985 (E_RNA) where: Base-Base interactions energy: -421.099 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.002 local terms energy: -157.741707 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -562.569853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.569853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.150059 (E_RNA) where: Base-Base interactions energy: -415.976 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.013 local terms energy: -147.161883 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -562.808311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.808311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.590362 (E_RNA) where: Base-Base interactions energy: -412.082 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.004 local terms energy: -151.504781 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -49.231 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: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -556.702076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.702076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.860959 (E_RNA) where: Base-Base interactions energy: -410.837 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.001 local terms energy: -146.022334 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -48.061 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: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -566.510636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.510636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.894112 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.001 local terms energy: -143.111470 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -48.939 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: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -545.251942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.251942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.062390 (E_RNA) where: Base-Base interactions energy: -400.081 where: short stacking energy: -153.416 Base-Backbone interact. energy: -0.003 local terms energy: -145.978183 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -46.895 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -538.838811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.838811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.199709 (E_RNA) where: Base-Base interactions energy: -387.929 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.295 local terms energy: -150.976342 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -49.091 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: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -441.286417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.286417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.705704 (E_RNA) where: Base-Base interactions energy: -332.719 where: short stacking energy: -120.146 Base-Backbone interact. energy: -1.329 local terms energy: -112.657682 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 5.419 (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: 318 Temperature: 0.900000 Total energy: -598.074419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.074419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.253203 (E_RNA) where: Base-Base interactions energy: -436.256 where: short stacking energy: -174.131 Base-Backbone interact. energy: -0.001 local terms energy: -161.996328 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -50.192 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: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -590.970561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.970561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.235625 (E_RNA) where: Base-Base interactions energy: -423.101 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.000 local terms energy: -168.134010 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -50.334 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: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -570.597380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.597380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.794553 (E_RNA) where: Base-Base interactions energy: -420.210 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.020 local terms energy: -150.564835 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -48.661 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: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -562.430568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.430568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.696144 (E_RNA) where: Base-Base interactions energy: -412.643 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.022 local terms energy: -150.031517 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -50.685 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: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -576.316919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.316919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.339285 (E_RNA) where: Base-Base interactions energy: -422.138 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.001 local terms energy: -154.200799 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.022 (S_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: 318 Temperature: 1.150000 Total energy: -554.364373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.364373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.510187 (E_RNA) where: Base-Base interactions energy: -398.913 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.124 local terms energy: -155.473275 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -47.527 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: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -544.772784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.772784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.407881 (E_RNA) where: Base-Base interactions energy: -391.034 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.211 local terms energy: -154.163126 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -544.732065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.732065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.525182 (E_RNA) where: Base-Base interactions energy: -391.694 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.609 local terms energy: -153.222306 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -447.965600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.965600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.466012 (E_RNA) where: Base-Base interactions energy: -332.949 where: short stacking energy: -130.076 Base-Backbone interact. energy: -0.842 local terms energy: -116.674830 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -528.200954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.200954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.608449 (E_RNA) where: Base-Base interactions energy: -388.561 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.244 local terms energy: -139.803955 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -45.560 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: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -585.178291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.178291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.474677 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.003 local terms energy: -160.122020 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -590.413902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.413902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.623228 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.043 local terms energy: -162.296153 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -50.383 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: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -573.680078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.680078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.337291 (E_RNA) where: Base-Base interactions energy: -411.296 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.243 local terms energy: -162.797642 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.039 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: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -563.788066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.788066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.844313 (E_RNA) where: Base-Base interactions energy: -410.346 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.008 local terms energy: -153.490072 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -48.221 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: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -560.768457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.768457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.896154 (E_RNA) where: Base-Base interactions energy: -414.474 where: short stacking energy: -154.486 Base-Backbone interact. energy: -0.001 local terms energy: -146.581195 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -558.801475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.801475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.353109 (E_RNA) where: Base-Base interactions energy: -416.780 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.004 local terms energy: -142.569985 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -48.093 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: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -562.010251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.010251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.185227 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.001 local terms energy: -144.805099 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.175 (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: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -553.390039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.390039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.746670 (E_RNA) where: Base-Base interactions energy: -406.617 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.255 local terms energy: -146.875020 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -46.919 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: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -441.549803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.549803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.199794 (E_RNA) where: Base-Base interactions energy: -320.886 where: short stacking energy: -124.008 Base-Backbone interact. energy: -0.254 local terms energy: -123.059073 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -526.624208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.624208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.364471 (E_RNA) where: Base-Base interactions energy: -394.496 where: short stacking energy: -149.585 Base-Backbone interact. energy: 0.971 local terms energy: -133.840304 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -48.452 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: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -596.062700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.062700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.272075 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.000 local terms energy: -172.475252 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -51.435 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: 320 Temperature: 0.950000 Total energy: -583.191116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.191116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.216667 (E_RNA) where: Base-Base interactions energy: -426.127 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.001 local terms energy: -157.087919 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -577.268317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.268317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.612424 (E_RNA) where: Base-Base interactions energy: -419.137 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.002 local terms energy: -158.473214 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.713 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: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -566.376934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.376934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.632418 (E_RNA) where: Base-Base interactions energy: -415.316 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.047 local terms energy: -151.269395 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -49.998 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: 320 Temperature: 1.100000 Total energy: -564.036423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.036423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.433131 (E_RNA) where: Base-Base interactions energy: -406.018 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.004 local terms energy: -159.442922 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -555.397424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.397424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.817396 (E_RNA) where: Base-Base interactions energy: -405.994 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.002 local terms energy: -149.820910 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -548.691068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.691068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.120987 (E_RNA) where: Base-Base interactions energy: -400.988 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.002 local terms energy: -148.131499 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -46.952 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: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -542.555237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.555237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.122889 (E_RNA) where: Base-Base interactions energy: -394.068 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.001 local terms energy: -149.053390 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -544.135212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.135212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.043112 (E_RNA) where: Base-Base interactions energy: -392.852 where: short stacking energy: -149.669 Base-Backbone interact. energy: -0.022 local terms energy: -152.169365 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -453.126240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.126240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.326756 (E_RNA) where: Base-Base interactions energy: -333.214 where: short stacking energy: -122.178 Base-Backbone interact. energy: -0.254 local terms energy: -122.858759 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -34.882 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: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -593.560388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.560388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.799433 (E_RNA) where: Base-Base interactions energy: -426.612 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.002 local terms energy: -167.185268 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -52.523 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -584.224511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.224511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.245329 (E_RNA) where: Base-Base interactions energy: -430.078 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.042 local terms energy: -154.125600 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -48.302 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: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -586.443730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.443730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.629870 (E_RNA) where: Base-Base interactions energy: -420.180 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.008 local terms energy: -166.442221 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -49.780 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: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -574.403999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.403999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.038160 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.001 local terms energy: -154.798364 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -575.244904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.244904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.442078 (E_RNA) where: Base-Base interactions energy: -417.407 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.001 local terms energy: -158.557578 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -560.679787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.679787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.824690 (E_RNA) where: Base-Base interactions energy: -409.835 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.006 local terms energy: -150.983718 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -51.902 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: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -537.427910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.427910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.183661 (E_RNA) where: Base-Base interactions energy: -395.999 where: short stacking energy: -151.059 Base-Backbone interact. energy: -0.004 local terms energy: -142.180424 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -528.049182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.049182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.397691 (E_RNA) where: Base-Base interactions energy: -387.429 where: short stacking energy: -145.440 Base-Backbone interact. energy: -0.124 local terms energy: -140.844919 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -48.954 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: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -567.386985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.386985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.634686 (E_RNA) where: Base-Base interactions energy: -413.422 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.002 local terms energy: -154.211362 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.362 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: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -440.170793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.170793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.539465 (E_RNA) where: Base-Base interactions energy: -336.597 where: short stacking energy: -123.026 Base-Backbone interact. energy: -0.168 local terms energy: -106.773886 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -593.465044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.465044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.651903 (E_RNA) where: Base-Base interactions energy: -430.465 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.001 local terms energy: -163.186128 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -589.633296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.633296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.098026 (E_RNA) where: Base-Base interactions energy: -420.631 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.004 local terms energy: -169.463547 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -52.259 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: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -576.993288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.993288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.039292 (E_RNA) where: Base-Base interactions energy: -413.555 where: short stacking energy: -156.556 Base-Backbone interact. energy: -0.240 local terms energy: -163.762030 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -573.817989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.817989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.445142 (E_RNA) where: Base-Base interactions energy: -408.532 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.156 local terms energy: -165.756719 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -51.763 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: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -558.789940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.789940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.568406 (E_RNA) where: Base-Base interactions energy: -408.969 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.133 local terms energy: -150.466189 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -554.232471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.232471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.737399 (E_RNA) where: Base-Base interactions energy: -405.746 where: short stacking energy: -154.529 Base-Backbone interact. energy: -0.003 local terms energy: -149.405090 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -545.398522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.398522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.702146 (E_RNA) where: Base-Base interactions energy: -410.780 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.013 local terms energy: -134.908402 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -49.154 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: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -546.119003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.119003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.781285 (E_RNA) where: Base-Base interactions energy: -402.619 where: short stacking energy: -151.490 Base-Backbone interact. energy: -0.000 local terms energy: -144.161740 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -554.874171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.874171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.135386 (E_RNA) where: Base-Base interactions energy: -407.148 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.078 local terms energy: -147.909886 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -46.868 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: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -467.437843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.437843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.435308 (E_RNA) where: Base-Base interactions energy: -357.695 where: short stacking energy: -125.897 Base-Backbone interact. energy: 0.617 local terms energy: -113.655641 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -597.942854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.942854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.309620 (E_RNA) where: Base-Base interactions energy: -433.706 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.001 local terms energy: -164.603143 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -53.643 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -582.060131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.060131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.267119 (E_RNA) where: Base-Base interactions energy: -425.987 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.003 local terms energy: -156.704871 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -579.723401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.723401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.826581 (E_RNA) where: Base-Base interactions energy: -426.403 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.002 local terms energy: -153.421224 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -562.624735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.624735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.058129 (E_RNA) where: Base-Base interactions energy: -415.150 where: short stacking energy: -152.807 Base-Backbone interact. energy: 3.940 local terms energy: -151.848700 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -49.380 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: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -573.285409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.285409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.719807 (E_RNA) where: Base-Base interactions energy: -419.944 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.464 local terms energy: -153.312114 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -561.891908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.891908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.231710 (E_RNA) where: Base-Base interactions energy: -412.824 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.001 local terms energy: -149.405906 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -49.899 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: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -542.824011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.824011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.364839 (E_RNA) where: Base-Base interactions energy: -393.171 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.066 local terms energy: -150.127269 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -47.091 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: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -557.497636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.497636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.752882 (E_RNA) where: Base-Base interactions energy: -409.858 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.392 local terms energy: -147.503343 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -48.563 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: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -542.967317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.967317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.946864 (E_RNA) where: Base-Base interactions energy: -393.827 where: short stacking energy: -155.487 Base-Backbone interact. energy: 0.307 local terms energy: -150.426521 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -46.546 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: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -453.540572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.540572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.308411 (E_RNA) where: Base-Base interactions energy: -341.839 where: short stacking energy: -128.594 Base-Backbone interact. energy: 0.662 local terms energy: -115.463755 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -596.575046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.575046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.124422 (E_RNA) where: Base-Base interactions energy: -431.440 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.000 local terms energy: -165.684520 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -582.911268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.911268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.306400 (E_RNA) where: Base-Base interactions energy: -410.123 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.165 local terms energy: -174.136359 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -576.678136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.678136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.952982 (E_RNA) where: Base-Base interactions energy: -414.783 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.124 local terms energy: -162.045803 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -48.713 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: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -565.008033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.008033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.288020 (E_RNA) where: Base-Base interactions energy: -412.748 where: short stacking energy: -158.763 Base-Backbone interact. energy: 1.489 local terms energy: -154.029404 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -50.955 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: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -568.867219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.867219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.014011 (E_RNA) where: Base-Base interactions energy: -415.579 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.003 local terms energy: -153.432389 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -50.062 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -561.370851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.370851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.650860 (E_RNA) where: Base-Base interactions energy: -409.511 where: short stacking energy: -154.116 Base-Backbone interact. energy: -0.002 local terms energy: -152.137631 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -47.417 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: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -559.025056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.025056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.198543 (E_RNA) where: Base-Base interactions energy: -415.120 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.446 local terms energy: -143.632347 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -46.658 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: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -535.479092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.479092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.948386 (E_RNA) where: Base-Base interactions energy: -389.383 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.003 local terms energy: -146.563291 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -47.027 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: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -542.889512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.889512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.156993 (E_RNA) where: Base-Base interactions energy: -403.922 where: short stacking energy: -153.395 Base-Backbone interact. energy: 0.014 local terms energy: -139.249638 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -47.916 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: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -466.080125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.080125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.504985 (E_RNA) where: Base-Base interactions energy: -353.885 where: short stacking energy: -126.863 Base-Backbone interact. energy: -0.084 local terms energy: -113.660846 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 1.425 (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: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -591.235918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.235918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.476818 (E_RNA) where: Base-Base interactions energy: -434.951 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.002 local terms energy: -156.523973 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -47.149 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: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -582.111707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.111707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.467893 (E_RNA) where: Base-Base interactions energy: -424.162 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.008 local terms energy: -158.298280 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -49.408 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: 325 Temperature: 1.000000 Total energy: -578.399279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.399279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.643692 (E_RNA) where: Base-Base interactions energy: -424.710 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.539 local terms energy: -153.963861 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -564.674569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.674569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.143611 (E_RNA) where: Base-Base interactions energy: -416.162 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.057 local terms energy: -148.923746 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -50.651 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: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -573.753258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.753258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.029317 (E_RNA) where: Base-Base interactions energy: -404.791 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.001 local terms energy: -169.236733 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.169 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: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -559.208225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.208225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.440670 (E_RNA) where: Base-Base interactions energy: -419.189 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.005 local terms energy: -140.246839 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -48.838 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: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -546.169495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.169495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.489662 (E_RNA) where: Base-Base interactions energy: -401.721 where: short stacking energy: -150.279 Base-Backbone interact. energy: -0.004 local terms energy: -145.033452 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -539.502086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.502086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.216756 (E_RNA) where: Base-Base interactions energy: -390.669 where: short stacking energy: -145.441 Base-Backbone interact. energy: 1.294 local terms energy: -150.842199 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -520.216745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.216745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.587634 (E_RNA) where: Base-Base interactions energy: -395.210 where: short stacking energy: -151.961 Base-Backbone interact. energy: -0.025 local terms energy: -126.353275 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -460.650494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.650494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.260083 (E_RNA) where: Base-Base interactions energy: -350.143 where: short stacking energy: -127.769 Base-Backbone interact. energy: 0.619 local terms energy: -113.051729 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -596.067676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.067676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.627663 (E_RNA) where: Base-Base interactions energy: -431.146 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.000 local terms energy: -165.481375 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -51.522 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: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -584.543630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.543630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.335930 (E_RNA) where: Base-Base interactions energy: -428.153 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.003 local terms energy: -157.180072 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -575.627496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.627496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.715595 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.023 local terms energy: -161.737942 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -51.171 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: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -571.861305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.861305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.238278 (E_RNA) where: Base-Base interactions energy: -417.038 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.002 local terms energy: -156.334690 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -562.925573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.925573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.403789 (E_RNA) where: Base-Base interactions energy: -415.090 where: short stacking energy: -162.986 Base-Backbone interact. energy: -0.020 local terms energy: -148.293972 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -563.633749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.633749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.044113 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.001 local terms energy: -144.420678 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -50.131 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: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -555.047121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.047121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.521322 (E_RNA) where: Base-Base interactions energy: -416.613 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.031 local terms energy: -138.877816 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -51.375 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: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -527.030005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.030005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.525745 (E_RNA) where: Base-Base interactions energy: -393.693 where: short stacking energy: -154.408 Base-Backbone interact. energy: -0.044 local terms energy: -135.587332 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -492.698350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.698350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.836958 (E_RNA) where: Base-Base interactions energy: -356.091 where: short stacking energy: -131.202 Base-Backbone interact. energy: -1.269 local terms energy: -140.673172 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -528.491575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.491575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.204339 (E_RNA) where: Base-Base interactions energy: -401.950 where: short stacking energy: -149.745 Base-Backbone interact. energy: -0.053 local terms energy: -127.201560 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -599.436337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.436337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.875705 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.002 local terms energy: -171.007669 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -51.642 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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -584.274250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.274250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.447377 (E_RNA) where: Base-Base interactions energy: -413.878 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.024 local terms energy: -170.545439 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.425 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: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -584.124858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.124858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.231409 (E_RNA) where: Base-Base interactions energy: -419.821 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.004 local terms energy: -164.407142 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -52.235 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: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -576.736332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.736332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.967798 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -160.878 Base-Backbone interact. energy: -0.055 local terms energy: -154.950048 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -565.505835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.505835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.095757 (E_RNA) where: Base-Base interactions energy: -405.238 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.006 local terms energy: -160.851255 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -49.548 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: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -553.956510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.956510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.293831 (E_RNA) where: Base-Base interactions energy: -401.910 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.001 local terms energy: -152.383366 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -48.643 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: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -559.907129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.907129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.815468 (E_RNA) where: Base-Base interactions energy: -411.631 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.002 local terms energy: -149.182845 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -547.229904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.229904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.755445 (E_RNA) where: Base-Base interactions energy: -400.229 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.001 local terms energy: -147.889234 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -463.600823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.600823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.007836 (E_RNA) where: Base-Base interactions energy: -348.383 where: short stacking energy: -126.215 Base-Backbone interact. energy: 4.128 local terms energy: -122.046089 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -518.536610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.536610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.839554 (E_RNA) where: Base-Base interactions energy: -383.213 where: short stacking energy: -141.782 Base-Backbone interact. energy: -0.004 local terms energy: -135.621730 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -599.069155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.069155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.306778 (E_RNA) where: Base-Base interactions energy: -431.507 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.043 local terms energy: -167.756901 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -49.200 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: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -585.178635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.178635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.696419 (E_RNA) where: Base-Base interactions energy: -419.310 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.125 local terms energy: -166.261147 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -50.057 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: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -580.541729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.541729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.696467 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.000 local terms energy: -160.551454 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -584.604846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.604846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.861198 (E_RNA) where: Base-Base interactions energy: -431.928 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.002 local terms energy: -152.931460 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -49.025 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: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -582.647794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.647794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.205224 (E_RNA) where: Base-Base interactions energy: -422.263 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.005 local terms energy: -160.937761 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -51.970 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: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -556.669840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.669840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.106114 (E_RNA) where: Base-Base interactions energy: -396.116 where: short stacking energy: -151.518 Base-Backbone interact. energy: -0.001 local terms energy: -160.989253 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -555.907891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.907891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.586402 (E_RNA) where: Base-Base interactions energy: -410.447 where: short stacking energy: -156.576 Base-Backbone interact. energy: -0.283 local terms energy: -145.856571 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -541.908596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.908596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.440143 (E_RNA) where: Base-Base interactions energy: -399.161 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.058 local terms energy: -143.220818 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -48.823 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: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -514.595641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.595641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.309193 (E_RNA) where: Base-Base interactions energy: -388.475 where: short stacking energy: -141.163 Base-Backbone interact. energy: -0.011 local terms energy: -126.823013 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -45.979 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: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -476.744608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.744608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.681670 (E_RNA) where: Base-Base interactions energy: -349.739 where: short stacking energy: -124.703 Base-Backbone interact. energy: -0.262 local terms energy: -132.785762 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -594.245790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.245790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.657118 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.001 local terms energy: -168.580964 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -582.027889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.027889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.473682 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.003 local terms energy: -160.657342 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -52.121 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: 329 Temperature: 1.000000 Total energy: -578.112038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.112038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.832409 (E_RNA) where: Base-Base interactions energy: -412.451 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.010 local terms energy: -166.983542 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -576.954774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.954774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.120225 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.001 local terms energy: -157.861221 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -50.407 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: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -565.963831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.963831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.549499 (E_RNA) where: Base-Base interactions energy: -418.793 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.124 local terms energy: -147.632411 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -51.249 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: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -556.245452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.245452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.605132 (E_RNA) where: Base-Base interactions energy: -399.512 where: short stacking energy: -144.521 Base-Backbone interact. energy: -0.009 local terms energy: -157.219122 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -557.789978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.789978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.949293 (E_RNA) where: Base-Base interactions energy: -404.396 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.021 local terms energy: -154.532532 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -544.209620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.209620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.479777 (E_RNA) where: Base-Base interactions energy: -408.391 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.010 local terms energy: -136.078092 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -48.466 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: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -530.999626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.999626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.495455 (E_RNA) where: Base-Base interactions energy: -390.464 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.008 local terms energy: -141.023654 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -495.956398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.956398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.305140 (E_RNA) where: Base-Base interactions energy: -382.661 where: short stacking energy: -137.784 Base-Backbone interact. energy: 1.375 local terms energy: -115.393719 where: bonds (distance) C4'-P energy: -10.093 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -589.912296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.912296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.199044 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.001 local terms energy: -163.007193 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -586.797232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.797232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.862092 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.001 local terms energy: -164.400748 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.361 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: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -582.763005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.763005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.260693 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.214 local terms energy: -160.680247 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -48.733 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: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -564.074488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.074488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.297190 (E_RNA) where: Base-Base interactions energy: -414.026 where: short stacking energy: -155.684 Base-Backbone interact. energy: 0.024 local terms energy: -152.107675 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -563.290471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.290471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.684003 (E_RNA) where: Base-Base interactions energy: -413.700 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.004 local terms energy: -150.467852 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -554.408233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.408233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.770991 (E_RNA) where: Base-Base interactions energy: -408.716 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.017 local terms energy: -146.038310 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -48.840 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: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -532.922492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.922492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.244824 (E_RNA) where: Base-Base interactions energy: -392.597 where: short stacking energy: -149.706 Base-Backbone interact. energy: -0.003 local terms energy: -141.645069 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -552.774853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.774853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.442245 (E_RNA) where: Base-Base interactions energy: -405.556 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.032 local terms energy: -148.946905 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -535.797971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.797971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.843260 (E_RNA) where: Base-Base interactions energy: -392.202 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.004 local terms energy: -145.215362 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -488.170668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.170668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.602201 (E_RNA) where: Base-Base interactions energy: -351.974 where: short stacking energy: -130.745 Base-Backbone interact. energy: -0.972 local terms energy: -137.328228 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -594.266088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.266088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.530526 (E_RNA) where: Base-Base interactions energy: -428.153 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.006 local terms energy: -166.371241 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -581.653993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.653993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.982073 (E_RNA) where: Base-Base interactions energy: -420.576 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.583 local terms energy: -160.823535 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -48.521 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: 331 Temperature: 1.000000 Total energy: -575.006365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.006365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.334393 (E_RNA) where: Base-Base interactions energy: -415.313 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.000 local terms energy: -160.020736 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -51.359 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: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -577.318597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.560579 (E_RNA) where: Base-Base interactions energy: -419.627 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.167 local terms energy: -157.766554 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -50.534 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: 331 Temperature: 1.100000 Total energy: -567.596112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.596112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.849016 (E_RNA) where: Base-Base interactions energy: -405.750 where: short stacking energy: -152.598 Base-Backbone interact. energy: -0.008 local terms energy: -162.481835 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -559.619880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.619880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.985090 (E_RNA) where: Base-Base interactions energy: -398.297 where: short stacking energy: -153.667 Base-Backbone interact. energy: -0.000 local terms energy: -161.688079 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -48.800 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: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -544.296912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.296912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.928568 (E_RNA) where: Base-Base interactions energy: -394.688 where: short stacking energy: -152.008 Base-Backbone interact. energy: -0.017 local terms energy: -150.223852 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -50.314 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: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -543.062745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.062745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.719044 (E_RNA) where: Base-Base interactions energy: -399.777 where: short stacking energy: -148.987 Base-Backbone interact. energy: -0.182 local terms energy: -143.760867 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -545.965699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.965699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.420040 (E_RNA) where: Base-Base interactions energy: -406.017 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.001 local terms energy: -140.434772 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -468.837774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.837774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.596087 (E_RNA) where: Base-Base interactions energy: -341.928 where: short stacking energy: -127.392 Base-Backbone interact. energy: 3.316 local terms energy: -136.399205 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -586.590338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.590338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.845163 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.003 local terms energy: -161.861584 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.224 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: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -577.525415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.525415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.841637 (E_RNA) where: Base-Base interactions energy: -420.040 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.238 local terms energy: -157.563084 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -50.858 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: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -588.061240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.061240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.320616 (E_RNA) where: Base-Base interactions energy: -426.975 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.001 local terms energy: -161.716054 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -570.138323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.138323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.219791 (E_RNA) where: Base-Base interactions energy: -416.772 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.042 local terms energy: -153.405572 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.339 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: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -562.156768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.156768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.260415 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -155.986 Base-Backbone interact. energy: 0.630 local terms energy: -145.459012 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -47.733 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: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -553.667056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.667056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.347520 (E_RNA) where: Base-Base interactions energy: -410.896 where: short stacking energy: -154.524 Base-Backbone interact. energy: 0.855 local terms energy: -148.512663 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -547.945622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.945622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.286688 (E_RNA) where: Base-Base interactions energy: -401.608 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.002 local terms energy: -146.676908 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -47.216 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: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -527.740153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.740153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.286508 (E_RNA) where: Base-Base interactions energy: -394.079 where: short stacking energy: -146.315 Base-Backbone interact. energy: -0.006 local terms energy: -134.259206 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -539.889381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.889381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.522568 (E_RNA) where: Base-Base interactions energy: -397.703 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.001 local terms energy: -142.819024 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -472.069053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.069053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.552121 (E_RNA) where: Base-Base interactions energy: -336.117 where: short stacking energy: -124.437 Base-Backbone interact. energy: -0.621 local terms energy: -137.814765 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -38.717 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: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -587.340756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.340756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.490317 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.083 local terms energy: -159.792331 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -49.737 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -587.059584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.059584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.598363 (E_RNA) where: Base-Base interactions energy: -421.236 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.001 local terms energy: -166.363862 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -569.981281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.981281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.179932 (E_RNA) where: Base-Base interactions energy: -419.581 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.045 local terms energy: -150.553950 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -49.156 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: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -569.416202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.416202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.158281 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.011 local terms energy: -149.368890 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -564.733308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.733308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.070148 (E_RNA) where: Base-Base interactions energy: -409.885 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.002 local terms energy: -155.183601 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -49.400 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: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -547.136624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.136624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.450572 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.002 local terms energy: -152.778567 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -44.731 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: 333 Temperature: 1.200000 Total energy: -557.644679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.644679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.015595 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.002 local terms energy: -152.669602 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -552.995466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.995466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.343192 (E_RNA) where: Base-Base interactions energy: -403.829 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.043 local terms energy: -149.471243 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -48.775 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: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -526.553346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.553346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.035638 (E_RNA) where: Base-Base interactions energy: -385.856 where: short stacking energy: -142.778 Base-Backbone interact. energy: -0.160 local terms energy: -141.033544 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.482 (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: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -479.858066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.858066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.755606 (E_RNA) where: Base-Base interactions energy: -350.323 where: short stacking energy: -134.724 Base-Backbone interact. energy: 0.048 local terms energy: -132.480343 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 2.898 (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: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -586.515858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.515858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.098892 (E_RNA) where: Base-Base interactions energy: -422.508 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.001 local terms energy: -164.590200 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -585.677067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.677067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.997247 (E_RNA) where: Base-Base interactions energy: -426.717 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.001 local terms energy: -159.279640 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -577.465038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.465038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.768285 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.003 local terms energy: -154.164689 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -48.899 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: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -570.180832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.180832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.451761 (E_RNA) where: Base-Base interactions energy: -418.966 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.161 local terms energy: -151.324718 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -51.170 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: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -550.053442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.053442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.317415 (E_RNA) where: Base-Base interactions energy: -400.720 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.008 local terms energy: -149.629802 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -559.705092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.705092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.046691 (E_RNA) where: Base-Base interactions energy: -406.687 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.002 local terms energy: -153.357809 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -49.187 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: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -550.827621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.827621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.291944 (E_RNA) where: Base-Base interactions energy: -399.477 where: short stacking energy: -155.868 Base-Backbone interact. energy: -0.006 local terms energy: -151.808841 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -564.864292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.864292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.224708 (E_RNA) where: Base-Base interactions energy: -420.163 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.001 local terms energy: -145.060619 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -49.024 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: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -534.442174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.442174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.212616 (E_RNA) where: Base-Base interactions energy: -401.254 where: short stacking energy: -151.978 Base-Backbone interact. energy: -0.396 local terms energy: -133.562693 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -479.813597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.813597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.055134 (E_RNA) where: Base-Base interactions energy: -364.028 where: short stacking energy: -134.872 Base-Backbone interact. energy: 1.421 local terms energy: -120.448796 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -596.436284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.436284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.604639 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -165.734 Base-Backbone interact. energy: 0.279 local terms energy: -164.814809 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.756 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: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -574.461262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.461262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.107773 (E_RNA) where: Base-Base interactions energy: -420.146 where: short stacking energy: -159.030 Base-Backbone interact. energy: -1.225 local terms energy: -153.736351 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -581.861745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.861745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.171847 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.001 local terms energy: -156.479095 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.051 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: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -561.685698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.685698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.149963 (E_RNA) where: Base-Base interactions energy: -413.824 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.011 local terms energy: -148.315843 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -549.580157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.580157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.850682 (E_RNA) where: Base-Base interactions energy: -403.950 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.135 local terms energy: -145.765889 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -50.655 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: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -560.411257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.411257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.868851 (E_RNA) where: Base-Base interactions energy: -410.131 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.005 local terms energy: -150.732637 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -567.379970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.379970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.717736 (E_RNA) where: Base-Base interactions energy: -402.290 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.001 local terms energy: -166.427179 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -552.597061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.597061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.767561 (E_RNA) where: Base-Base interactions energy: -411.966 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.007 local terms energy: -140.794670 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -50.530 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: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -515.319104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.319104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.841174 (E_RNA) where: Base-Base interactions energy: -383.633 where: short stacking energy: -144.090 Base-Backbone interact. energy: -0.590 local terms energy: -131.618214 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -462.954662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.954662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.655084 (E_RNA) where: Base-Base interactions energy: -339.344 where: short stacking energy: -125.754 Base-Backbone interact. energy: 4.980 local terms energy: -133.448675 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -580.829491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.829491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190193 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.002 local terms energy: -162.004037 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -590.130972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.130972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.664364 (E_RNA) where: Base-Base interactions energy: -427.328 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.001 local terms energy: -163.335219 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -574.301409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.301409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.520594 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -155.351 Base-Backbone interact. energy: -0.002 local terms energy: -155.578362 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -572.589425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.589425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.793040 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.001 local terms energy: -157.098951 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -48.133 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: 336 Temperature: 1.100000 Total energy: -565.741610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.741610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.079252 (E_RNA) where: Base-Base interactions energy: -410.963 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.001 local terms energy: -155.114689 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -51.072 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: 336 Temperature: 1.150000 Total energy: -551.089887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.089887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.358074 (E_RNA) where: Base-Base interactions energy: -410.933 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.158 local terms energy: -140.266289 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -48.371 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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -554.264825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.264825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.709520 (E_RNA) where: Base-Base interactions energy: -402.677 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.001 local terms energy: -152.031332 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -49.980 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: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -551.652783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.652783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.820375 (E_RNA) where: Base-Base interactions energy: -404.214 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.001 local terms energy: -147.605154 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -463.274476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.274476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.747182 (E_RNA) where: Base-Base interactions energy: -346.052 where: short stacking energy: -129.485 Base-Backbone interact. energy: -0.098 local terms energy: -122.722618 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -517.178472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.178472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.043711 (E_RNA) where: Base-Base interactions energy: -393.151 where: short stacking energy: -147.626 Base-Backbone interact. energy: -0.002 local terms energy: -124.890793 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -573.925555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.925555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.244114 (E_RNA) where: Base-Base interactions energy: -418.797 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.044 local terms energy: -155.403128 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -48.530 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: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -586.476936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.476936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.811524 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.003 local terms energy: -168.380704 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -51.514 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: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -569.887714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.887714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.125301 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.019 local terms energy: -156.452180 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -570.323922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.323922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.717432 (E_RNA) where: Base-Base interactions energy: -412.267 where: short stacking energy: -154.401 Base-Backbone interact. energy: -0.003 local terms energy: -158.447276 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -49.375 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: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -566.708481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.708481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.025098 (E_RNA) where: Base-Base interactions energy: -410.937 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.029 local terms energy: -156.058663 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.081 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -553.217240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.217240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.668951 (E_RNA) where: Base-Base interactions energy: -402.440 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.088 local terms energy: -151.141158 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -49.132 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: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -543.298758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.298758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.048883 (E_RNA) where: Base-Base interactions energy: -402.050 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.004 local terms energy: -141.995122 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -48.261 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: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -540.089121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.089121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.295821 (E_RNA) where: Base-Base interactions energy: -402.195 where: short stacking energy: -154.907 Base-Backbone interact. energy: -0.003 local terms energy: -138.098256 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -48.030 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: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -472.328529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.328529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.031608 (E_RNA) where: Base-Base interactions energy: -346.645 where: short stacking energy: -123.988 Base-Backbone interact. energy: -1.634 local terms energy: -128.753484 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -35.054 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: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -529.687951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.687951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.215167 (E_RNA) where: Base-Base interactions energy: -389.634 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.007 local terms energy: -140.574487 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -47.049 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: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -592.491734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.491734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.839389 (E_RNA) where: Base-Base interactions energy: -430.344 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.042 local terms energy: -162.453581 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.318 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: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -578.512383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.512383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.748326 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.036 local terms energy: -155.805738 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -571.995020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.995020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.337077 (E_RNA) where: Base-Base interactions energy: -416.096 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.003 local terms energy: -156.877936 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -571.875439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.875439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.394912 (E_RNA) where: Base-Base interactions energy: -410.258 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.003 local terms energy: -162.134003 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -48.326 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: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -568.589874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.589874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.030658 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.001 local terms energy: -151.068015 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -51.067 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: 338 Temperature: 1.150000 Total energy: -551.031334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.031334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.372268 (E_RNA) where: Base-Base interactions energy: -412.573 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.002 local terms energy: -138.797733 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -50.566 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -550.692072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.692072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.594619 (E_RNA) where: Base-Base interactions energy: -394.475 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.219 local terms energy: -156.900881 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -538.614454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.614454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.837684 (E_RNA) where: Base-Base interactions energy: -398.160 where: short stacking energy: -151.011 Base-Backbone interact. energy: -0.007 local terms energy: -140.670920 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -47.672 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: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -547.059230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.059230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.241507 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -152.506 Base-Backbone interact. energy: -0.002 local terms energy: -149.355714 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -50.744 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: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -453.596727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.596727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.739839 (E_RNA) where: Base-Base interactions energy: -336.218 where: short stacking energy: -121.524 Base-Backbone interact. energy: 1.829 local terms energy: -122.350608 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -590.829399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.829399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.949667 (E_RNA) where: Base-Base interactions energy: -419.872 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.000 local terms energy: -171.242847 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -570.791005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.791005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.075218 (E_RNA) where: Base-Base interactions energy: -410.540 where: short stacking energy: -149.655 Base-Backbone interact. energy: -0.088 local terms energy: -160.447046 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -566.936203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.936203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.672430 (E_RNA) where: Base-Base interactions energy: -413.701 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.148 local terms energy: -153.823524 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -583.188063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.188063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.561056 (E_RNA) where: Base-Base interactions energy: -428.253 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.001 local terms energy: -155.307542 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -46.808 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: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -566.313683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.313683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.764235 (E_RNA) where: Base-Base interactions energy: -417.695 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.004 local terms energy: -149.065122 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -565.364795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.364795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.573271 (E_RNA) where: Base-Base interactions energy: -415.218 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.001 local terms energy: -150.354719 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -49.304 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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -558.708861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.708861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.974597 (E_RNA) where: Base-Base interactions energy: -406.595 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.005 local terms energy: -152.374337 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -47.866 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: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -549.135675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.135675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.575225 (E_RNA) where: Base-Base interactions energy: -404.189 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.003 local terms energy: -145.383634 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -47.390 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: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -538.193488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.193488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.569088 (E_RNA) where: Base-Base interactions energy: -396.012 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.001 local terms energy: -142.556135 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -45.855 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -443.159175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.159175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.667679 (E_RNA) where: Base-Base interactions energy: -326.972 where: short stacking energy: -120.598 Base-Backbone interact. energy: -0.154 local terms energy: -120.542029 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -578.829878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.829878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.136733 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -160.044 Base-Backbone interact. energy: 0.443 local terms energy: -166.157116 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -579.149434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.149434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.392964 (E_RNA) where: Base-Base interactions energy: -422.992 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.002 local terms energy: -156.514937 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.244 (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: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -574.887553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.887553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.033924 (E_RNA) where: Base-Base interactions energy: -417.640 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.006 local terms energy: -157.387860 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -572.854666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.854666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.273967 (E_RNA) where: Base-Base interactions energy: -422.247 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.003 local terms energy: -151.023734 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.144 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: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -569.139313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.139313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.968200 (E_RNA) where: Base-Base interactions energy: -427.255 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.001 local terms energy: -142.712981 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -561.445339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.445339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.867722 (E_RNA) where: Base-Base interactions energy: -414.351 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.001 local terms energy: -147.515495 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -564.302466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.302466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.076625 (E_RNA) where: Base-Base interactions energy: -405.610 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.004 local terms energy: -159.462704 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -47.590 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: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -536.871681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.871681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.929695 (E_RNA) where: Base-Base interactions energy: -405.715 where: short stacking energy: -146.455 Base-Backbone interact. energy: -0.001 local terms energy: -131.213287 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -48.419 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: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -538.029798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.029798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.354570 (E_RNA) where: Base-Base interactions energy: -400.225 where: short stacking energy: -151.587 Base-Backbone interact. energy: -0.620 local terms energy: -138.112358 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -477.355587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.355587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.300221 (E_RNA) where: Base-Base interactions energy: -349.245 where: short stacking energy: -133.046 Base-Backbone interact. energy: -0.006 local terms energy: -131.050108 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -587.580995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.580995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.928517 (E_RNA) where: Base-Base interactions energy: -422.698 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.283 local terms energy: -164.947168 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -50.609 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: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -578.909551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.909551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.352238 (E_RNA) where: Base-Base interactions energy: -418.365 where: short stacking energy: -154.494 Base-Backbone interact. energy: -0.002 local terms energy: -160.985343 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -48.709 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: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -576.585877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.585877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.742263 (E_RNA) where: Base-Base interactions energy: -415.052 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.268 local terms energy: -161.421940 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.334 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: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -568.003312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.003312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.169054 (E_RNA) where: Base-Base interactions energy: -411.670 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.001 local terms energy: -156.498666 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -50.695 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: 341 Temperature: 1.100000 Total energy: -553.074856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.074856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.412999 (E_RNA) where: Base-Base interactions energy: -414.476 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.157 local terms energy: -138.780735 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -48.635 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: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -554.789889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.789889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.353491 (E_RNA) where: Base-Base interactions energy: -404.782 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.002 local terms energy: -150.569564 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -48.316 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: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -549.083600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.083600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.719399 (E_RNA) where: Base-Base interactions energy: -401.996 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.001 local terms energy: -147.721843 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -546.168477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.168477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.829105 (E_RNA) where: Base-Base interactions energy: -395.552 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.002 local terms energy: -151.275116 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -540.191566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.191566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.095563 (E_RNA) where: Base-Base interactions energy: -392.667 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.004 local terms energy: -148.424419 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -509.010372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.010372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.942257 (E_RNA) where: Base-Base interactions energy: -381.349 where: short stacking energy: -145.980 Base-Backbone interact. energy: 0.589 local terms energy: -130.974201 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -588.097117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.097117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.421716 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.124 local terms energy: -168.216619 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -49.713 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: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -569.807901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.807901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.131332 (E_RNA) where: Base-Base interactions energy: -422.127 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.003 local terms energy: -148.001124 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -50.273 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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -574.708827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.708827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.984378 (E_RNA) where: Base-Base interactions energy: -417.117 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.001 local terms energy: -157.866607 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -48.158 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: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -568.674375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.674375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.849126 (E_RNA) where: Base-Base interactions energy: -416.622 where: short stacking energy: -164.046 Base-Backbone interact. energy: 0.448 local terms energy: -152.760052 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -556.728935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.728935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.952310 (E_RNA) where: Base-Base interactions energy: -403.793 where: short stacking energy: -156.020 Base-Backbone interact. energy: -0.002 local terms energy: -153.156554 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -49.430 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: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -553.708496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.708496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.207678 (E_RNA) where: Base-Base interactions energy: -399.174 where: short stacking energy: -155.172 Base-Backbone interact. energy: -0.167 local terms energy: -154.866907 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -48.963 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: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -538.721712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.721712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.089925 (E_RNA) where: Base-Base interactions energy: -391.319 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.002 local terms energy: -147.768982 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -46.511 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: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -548.929757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.929757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.078611 (E_RNA) where: Base-Base interactions energy: -396.636 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.004 local terms energy: -152.439566 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -48.677 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: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -528.830330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.830330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.603686 (E_RNA) where: Base-Base interactions energy: -383.799 where: short stacking energy: -143.449 Base-Backbone interact. energy: -0.003 local terms energy: -145.801964 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -533.330166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.330166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.613485 (E_RNA) where: Base-Base interactions energy: -399.707 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.000 local terms energy: -133.906261 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -46.406 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: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -580.267653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.267653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.520704 (E_RNA) where: Base-Base interactions energy: -426.475 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.003 local terms energy: -154.042746 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -47.456 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: 343 Temperature: 0.950000 Total energy: -583.309919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.309919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.512032 (E_RNA) where: Base-Base interactions energy: -423.617 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.001 local terms energy: -159.894134 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -48.940 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: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -576.623611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.623611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.821665 (E_RNA) where: Base-Base interactions energy: -425.861 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.002 local terms energy: -151.051627 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -571.698299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.698299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.016901 (E_RNA) where: Base-Base interactions energy: -414.758 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.001 local terms energy: -157.257764 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -50.808 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: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -572.452198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.452198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.613063 (E_RNA) where: Base-Base interactions energy: -419.221 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.004 local terms energy: -153.388046 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -51.197 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -537.232882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.232882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.463575 (E_RNA) where: Base-Base interactions energy: -393.866 where: short stacking energy: -144.153 Base-Backbone interact. energy: -0.026 local terms energy: -143.571990 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -43.826 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: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -549.865493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.865493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.377487 (E_RNA) where: Base-Base interactions energy: -401.043 where: short stacking energy: -151.906 Base-Backbone interact. energy: -0.002 local terms energy: -149.332995 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -46.794 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: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -550.955394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.955394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.466927 (E_RNA) where: Base-Base interactions energy: -408.148 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.001 local terms energy: -143.318001 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -50.123 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: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -548.279298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.279298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.687946 (E_RNA) where: Base-Base interactions energy: -393.398 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.001 local terms energy: -155.289577 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -48.877 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: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -522.445142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.445142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.355452 (E_RNA) where: Base-Base interactions energy: -387.800 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.004 local terms energy: -135.551653 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -44.859 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: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -584.989967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.989967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.152966 (E_RNA) where: Base-Base interactions energy: -420.159 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.002 local terms energy: -164.992133 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -48.963 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: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -573.280767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.280767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.558709 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.007 local terms energy: -150.981356 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -49.609 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: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -573.673884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.673884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.802640 (E_RNA) where: Base-Base interactions energy: -417.069 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.008 local terms energy: -156.726274 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -46.555 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: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -563.806809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.806809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.150512 (E_RNA) where: Base-Base interactions energy: -419.400 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.021 local terms energy: -144.729537 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -47.851 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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -552.762305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.762305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.819859 (E_RNA) where: Base-Base interactions energy: -410.685 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.002 local terms energy: -142.133751 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -47.932 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -562.747362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.747362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.121945 (E_RNA) where: Base-Base interactions energy: -414.414 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.005 local terms energy: -148.702872 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -49.507 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: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -549.616039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.616039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.719723 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -153.813 Base-Backbone interact. energy: -0.004 local terms energy: -151.300632 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -546.231619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.231619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.784713 (E_RNA) where: Base-Base interactions energy: -393.643 where: short stacking energy: -154.545 Base-Backbone interact. energy: -0.006 local terms energy: -153.135392 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -48.714 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: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -531.299455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.299455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.755617 (E_RNA) where: Base-Base interactions energy: -381.150 where: short stacking energy: -142.778 Base-Backbone interact. energy: -0.002 local terms energy: -150.603532 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -50.203 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: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -533.666988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.666988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.828449 (E_RNA) where: Base-Base interactions energy: -381.517 where: short stacking energy: -146.877 Base-Backbone interact. energy: -0.011 local terms energy: -153.300678 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -585.670632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.670632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.872521 (E_RNA) where: Base-Base interactions energy: -421.780 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.091 local terms energy: -164.001178 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -47.998 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: 345 Temperature: 0.950000 Total energy: -574.966055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.966055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.206308 (E_RNA) where: Base-Base interactions energy: -424.505 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.004 local terms energy: -150.698101 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -582.979391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.979391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.273169 (E_RNA) where: Base-Base interactions energy: -421.720 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.009 local terms energy: -161.544362 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -51.561 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: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -551.823737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.823737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.556800 (E_RNA) where: Base-Base interactions energy: -398.259 where: short stacking energy: -150.859 Base-Backbone interact. energy: -0.045 local terms energy: -154.252865 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -567.618348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.618348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.892736 (E_RNA) where: Base-Base interactions energy: -417.751 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.004 local terms energy: -154.582444 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.444 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -557.938019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.938019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.111510 (E_RNA) where: Base-Base interactions energy: -413.703 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.010 local terms energy: -144.398520 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -49.578 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: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -556.426915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.426915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.579318 (E_RNA) where: Base-Base interactions energy: -412.507 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.010 local terms energy: -144.062459 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -48.930 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: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -553.939886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.939886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.160988 (E_RNA) where: Base-Base interactions energy: -391.582 where: short stacking energy: -143.741 Base-Backbone interact. energy: -0.015 local terms energy: -162.563518 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -50.706 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: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -538.708271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.708271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.161689 (E_RNA) where: Base-Base interactions energy: -396.867 where: short stacking energy: -157.374 Base-Backbone interact. energy: -0.014 local terms energy: -142.281144 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -47.704 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: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -537.283702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.283702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.941098 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.002 local terms energy: -139.084097 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -48.663 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -585.008580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.008580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.135907 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.001 local terms energy: -159.803335 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -51.047 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: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -587.538910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.538910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.912253 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.000 local terms energy: -165.009856 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -48.785 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: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -573.540644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.540644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.088540 (E_RNA) where: Base-Base interactions energy: -412.479 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.187 local terms energy: -161.422903 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -47.740 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: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -557.436027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.436027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.898560 (E_RNA) where: Base-Base interactions energy: -400.792 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.001 local terms energy: -157.106146 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -47.837 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: 346 Temperature: 1.100000 Total energy: -556.733082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.733082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.381778 (E_RNA) where: Base-Base interactions energy: -401.577 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.221 local terms energy: -155.583969 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -555.766086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.766086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.120622 (E_RNA) where: Base-Base interactions energy: -409.988 where: short stacking energy: -156.824 Base-Backbone interact. energy: -0.003 local terms energy: -146.129587 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -554.290871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.290871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.915472 (E_RNA) where: Base-Base interactions energy: -406.649 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.002 local terms energy: -148.264585 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -48.224 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: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -542.197944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.197944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.427437 (E_RNA) where: Base-Base interactions energy: -399.584 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.006 local terms energy: -142.837956 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -49.220 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: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -541.781738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.781738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.179185 (E_RNA) where: Base-Base interactions energy: -397.759 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.002 local terms energy: -144.417963 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -49.675 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: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -518.387886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.387886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.978913 (E_RNA) where: Base-Base interactions energy: -391.207 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.031 local terms energy: -127.741227 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -47.993 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: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -591.276550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.276550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.591298 (E_RNA) where: Base-Base interactions energy: -420.020 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.003 local terms energy: -171.568686 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -51.640 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: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -589.012477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.012477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.062020 (E_RNA) where: Base-Base interactions energy: -426.567 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.001 local terms energy: -162.494404 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -47.346 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: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -576.115303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.115303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.246019 (E_RNA) where: Base-Base interactions energy: -424.731 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.131 local terms energy: -151.384090 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -51.034 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: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -571.152759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.152759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.273528 (E_RNA) where: Base-Base interactions energy: -423.141 where: short stacking energy: -159.903 Base-Backbone interact. energy: -0.054 local terms energy: -148.079094 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -48.147 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: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -548.258850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.258850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.900309 (E_RNA) where: Base-Base interactions energy: -397.017 where: short stacking energy: -150.080 Base-Backbone interact. energy: -0.019 local terms energy: -151.864782 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -46.666 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: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -560.332547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.332547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.688625 (E_RNA) where: Base-Base interactions energy: -405.973 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.001 local terms energy: -154.714242 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -49.154 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: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -555.978318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.978318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.161860 (E_RNA) where: Base-Base interactions energy: -400.312 where: short stacking energy: -155.348 Base-Backbone interact. energy: -0.001 local terms energy: -155.849490 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.893 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: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -554.971223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.971223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.595891 (E_RNA) where: Base-Base interactions energy: -405.325 where: short stacking energy: -154.963 Base-Backbone interact. energy: -0.322 local terms energy: -149.949511 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -49.409 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: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -530.617935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.617935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.132609 (E_RNA) where: Base-Base interactions energy: -392.721 where: short stacking energy: -150.383 Base-Backbone interact. energy: -0.005 local terms energy: -138.406771 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -524.235711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.235711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.809764 (E_RNA) where: Base-Base interactions energy: -396.912 where: short stacking energy: -140.551 Base-Backbone interact. energy: -0.162 local terms energy: -128.281905 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -591.901497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.901497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.171215 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.014 local terms energy: -165.490741 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -581.033925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.033925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190850 (E_RNA) where: Base-Base interactions energy: -418.281 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.001 local terms energy: -162.909076 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -47.738 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: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -581.611139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.611139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.498731 (E_RNA) where: Base-Base interactions energy: -417.231 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.001 local terms energy: -165.267574 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -569.785243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.785243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.041858 (E_RNA) where: Base-Base interactions energy: -406.159 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.001 local terms energy: -163.882599 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -48.791 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: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -567.701459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.701459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.323076 (E_RNA) where: Base-Base interactions energy: -413.303 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.122 local terms energy: -154.897729 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -49.261 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: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -531.482181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.482181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.256193 (E_RNA) where: Base-Base interactions energy: -393.309 where: short stacking energy: -148.627 Base-Backbone interact. energy: 1.158 local terms energy: -140.104614 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -45.336 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: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -558.011818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.011818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.489697 (E_RNA) where: Base-Base interactions energy: -400.672 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.004 local terms energy: -157.813557 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -47.583 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: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -534.575418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.575418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.896481 (E_RNA) where: Base-Base interactions energy: -392.458 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.008 local terms energy: -142.430555 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -48.403 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: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -528.702071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.702071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.266974 (E_RNA) where: Base-Base interactions energy: -386.902 where: short stacking energy: -148.883 Base-Backbone interact. energy: -0.000 local terms energy: -142.364829 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -48.043 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: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -527.319993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.319993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.731145 (E_RNA) where: Base-Base interactions energy: -387.173 where: short stacking energy: -146.447 Base-Backbone interact. energy: -0.009 local terms energy: -140.549025 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -47.198 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -581.134210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.134210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.232070 (E_RNA) where: Base-Base interactions energy: -424.105 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.001 local terms energy: -157.673294 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -589.524604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.524604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.966375 (E_RNA) where: Base-Base interactions energy: -424.015 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.023 local terms energy: -165.929022 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -52.193 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: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -574.237978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.237978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.360697 (E_RNA) where: Base-Base interactions energy: -418.787 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.003 local terms energy: -155.570578 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -49.750 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: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -561.142907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.142907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.630714 (E_RNA) where: Base-Base interactions energy: -412.896 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.003 local terms energy: -148.731100 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -44.022 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: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -572.430971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.430971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067835 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.001 local terms energy: -161.874403 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -564.432337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.432337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.106245 (E_RNA) where: Base-Base interactions energy: -407.215 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.123 local terms energy: -157.768478 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -46.654 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: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -513.248536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.248536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.219686 (E_RNA) where: Base-Base interactions energy: -385.496 where: short stacking energy: -146.771 Base-Backbone interact. energy: 0.122 local terms energy: -129.845346 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -547.771078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.771078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.294123 (E_RNA) where: Base-Base interactions energy: -399.419 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.196 local terms energy: -148.708399 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -541.802052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.802052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.048353 (E_RNA) where: Base-Base interactions energy: -398.538 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.297 local terms energy: -143.213781 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -47.818 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: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -529.848405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.848405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.797147 (E_RNA) where: Base-Base interactions energy: -397.901 where: short stacking energy: -146.743 Base-Backbone interact. energy: -0.002 local terms energy: -133.893540 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -594.684425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.684425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.830456 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.001 local terms energy: -164.982590 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -50.284 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: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -569.330835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.330835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.573672 (E_RNA) where: Base-Base interactions energy: -408.377 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.001 local terms energy: -162.195950 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -574.124545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.124545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.251651 (E_RNA) where: Base-Base interactions energy: -417.585 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.005 local terms energy: -156.662221 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -50.194 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: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -558.149305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.149305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.661081 (E_RNA) where: Base-Base interactions energy: -403.894 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.200 local terms energy: -157.329792 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.763 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -566.854061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.854061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.223549 (E_RNA) where: Base-Base interactions energy: -422.324 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.280 local terms energy: -144.619376 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -48.354 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: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -572.496289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.496289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.588651 (E_RNA) where: Base-Base interactions energy: -421.468 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.008 local terms energy: -152.264078 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -555.206619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.206619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.386049 (E_RNA) where: Base-Base interactions energy: -410.924 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.296 local terms energy: -144.491308 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -515.107806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.107806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.278631 (E_RNA) where: Base-Base interactions energy: -379.431 where: short stacking energy: -138.183 Base-Backbone interact. energy: -0.009 local terms energy: -135.838075 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -40.612 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: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -522.903799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.903799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.270274 (E_RNA) where: Base-Base interactions energy: -392.103 where: short stacking energy: -143.449 Base-Backbone interact. energy: -0.011 local terms energy: -131.156159 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -44.630 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: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -529.029356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.029356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.493375 (E_RNA) where: Base-Base interactions energy: -398.300 where: short stacking energy: -151.527 Base-Backbone interact. energy: -0.002 local terms energy: -131.191618 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -597.813243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.813243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.051373 (E_RNA) where: Base-Base interactions energy: -433.749 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.002 local terms energy: -164.300931 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -52.165 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: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -578.450122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.450122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.869497 (E_RNA) where: Base-Base interactions energy: -421.893 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.124 local terms energy: -156.851866 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -49.536 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: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -565.009760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.009760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.287164 (E_RNA) where: Base-Base interactions energy: -420.141 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.005 local terms energy: -145.140427 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -574.409801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.409801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.690537 (E_RNA) where: Base-Base interactions energy: -421.715 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.002 local terms energy: -152.974187 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.756 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: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -549.197364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.197364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.559041 (E_RNA) where: Base-Base interactions energy: -405.816 where: short stacking energy: -154.025 Base-Backbone interact. energy: -0.598 local terms energy: -144.119218 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -560.336862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.336862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.659383 (E_RNA) where: Base-Base interactions energy: -403.745 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.002 local terms energy: -156.912166 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -45.720 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: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -551.070159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.070159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.913858 (E_RNA) where: Base-Base interactions energy: -411.358 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.591 local terms energy: -139.965075 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -539.574111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.574111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.095383 (E_RNA) where: Base-Base interactions energy: -392.383 where: short stacking energy: -145.467 Base-Backbone interact. energy: -0.416 local terms energy: -147.296281 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.122 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: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -505.991859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.991859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.831395 (E_RNA) where: Base-Base interactions energy: -380.395 where: short stacking energy: -143.764 Base-Backbone interact. energy: 4.683 local terms energy: -131.119812 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -539.562214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.562214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.811554 (E_RNA) where: Base-Base interactions energy: -394.741 where: short stacking energy: -150.863 Base-Backbone interact. energy: -0.001 local terms energy: -145.069971 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -48.662 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: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -592.926280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.926280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.996900 (E_RNA) where: Base-Base interactions energy: -427.161 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.291 local terms energy: -165.545202 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -51.765 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: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -580.404327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.404327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.663519 (E_RNA) where: Base-Base interactions energy: -422.831 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.000 local terms energy: -157.831746 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -577.406998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.406998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.773380 (E_RNA) where: Base-Base interactions energy: -415.589 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.002 local terms energy: -162.182268 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -48.186 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: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -561.216252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.216252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.800358 (E_RNA) where: Base-Base interactions energy: -404.028 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.003 local terms energy: -157.768595 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -560.257936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.257936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.807722 (E_RNA) where: Base-Base interactions energy: -401.851 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.001 local terms energy: -158.955763 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -547.495121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.495121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.870230 (E_RNA) where: Base-Base interactions energy: -400.589 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.003 local terms energy: -147.962841 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -556.169563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.169563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.811432 (E_RNA) where: Base-Base interactions energy: -414.365 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.174 local terms energy: -142.272456 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -47.550 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: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -549.649399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.649399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.081888 (E_RNA) where: Base-Base interactions energy: -402.390 where: short stacking energy: -156.437 Base-Backbone interact. energy: -0.156 local terms energy: -147.535944 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -51.088 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: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -538.608981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.608981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.315461 (E_RNA) where: Base-Base interactions energy: -394.750 where: short stacking energy: -149.691 Base-Backbone interact. energy: -0.001 local terms energy: -144.565252 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -48.600 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: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -508.696617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.696617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.527644 (E_RNA) where: Base-Base interactions energy: -380.831 where: short stacking energy: -143.865 Base-Backbone interact. energy: 1.534 local terms energy: -130.230222 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -593.858870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.858870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.300343 (E_RNA) where: Base-Base interactions energy: -427.782 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.001 local terms energy: -166.516729 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -584.456107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.456107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.937447 (E_RNA) where: Base-Base interactions energy: -417.377 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.001 local terms energy: -167.558690 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -578.860609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.860609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.249459 (E_RNA) where: Base-Base interactions energy: -412.631 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.001 local terms energy: -166.617972 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -50.943 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: 353 Temperature: 1.050000 Total energy: -566.474255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.474255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.589943 (E_RNA) where: Base-Base interactions energy: -411.897 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.287 local terms energy: -154.405804 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -48.201 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: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -555.480595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.480595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.911449 (E_RNA) where: Base-Base interactions energy: -402.032 where: short stacking energy: -149.550 Base-Backbone interact. energy: -0.282 local terms energy: -153.597831 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -47.461 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: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -558.149263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.149263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.425870 (E_RNA) where: Base-Base interactions energy: -404.146 where: short stacking energy: -149.622 Base-Backbone interact. energy: -0.042 local terms energy: -154.238477 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -47.477 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: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -546.816619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.816619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.511710 (E_RNA) where: Base-Base interactions energy: -412.342 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.006 local terms energy: -135.163400 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -48.822 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: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -550.333632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.333632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.393618 (E_RNA) where: Base-Base interactions energy: -406.800 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.005 local terms energy: -143.588482 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -50.131 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: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -535.431962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.431962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.006031 (E_RNA) where: Base-Base interactions energy: -388.851 where: short stacking energy: -148.278 Base-Backbone interact. energy: -0.006 local terms energy: -147.149401 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -46.963 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: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -476.197206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.197206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.535764 (E_RNA) where: Base-Base interactions energy: -368.260 where: short stacking energy: -138.909 Base-Backbone interact. energy: -0.253 local terms energy: -109.022283 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -603.670697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.670697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.828809 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.000 local terms energy: -171.375956 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -50.554 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: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -589.578678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.578678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.629705 (E_RNA) where: Base-Base interactions energy: -419.322 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.000 local terms energy: -170.306829 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -49.549 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: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -582.256022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.256022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.517090 (E_RNA) where: Base-Base interactions energy: -418.476 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.005 local terms energy: -164.035972 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -568.187601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.187601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.679009 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.002 local terms energy: -152.058812 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -49.876 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: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -558.627321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.627321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.458013 (E_RNA) where: Base-Base interactions energy: -411.695 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.023 local terms energy: -147.739836 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -552.778281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.778281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.140020 (E_RNA) where: Base-Base interactions energy: -398.065 where: short stacking energy: -152.603 Base-Backbone interact. energy: -0.007 local terms energy: -155.067737 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -49.114 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: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -551.225772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.225772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.923453 (E_RNA) where: Base-Base interactions energy: -401.200 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.007 local terms energy: -150.738279 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -546.144793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.144793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.391906 (E_RNA) where: Base-Base interactions energy: -397.237 where: short stacking energy: -152.436 Base-Backbone interact. energy: -0.122 local terms energy: -149.032898 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -48.516 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: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -542.927037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.927037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.688601 (E_RNA) where: Base-Base interactions energy: -398.372 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.016 local terms energy: -145.300603 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.864 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: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -491.888425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.888425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.515426 (E_RNA) where: Base-Base interactions energy: -359.819 where: short stacking energy: -129.528 Base-Backbone interact. energy: -0.012 local terms energy: -132.684640 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -37.962 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: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -591.812984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.812984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.048457 (E_RNA) where: Base-Base interactions energy: -423.187 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.001 local terms energy: -168.861335 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -592.157615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.157615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.305720 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.175 local terms energy: -169.309015 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -51.607 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: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -578.720855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.720855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.894734 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.002 local terms energy: -154.964822 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -50.045 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: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -570.794320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.794320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.627734 (E_RNA) where: Base-Base interactions energy: -413.840 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.238 local terms energy: -157.685713 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -558.671271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.671271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.223546 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.002 local terms energy: -148.396377 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -566.398797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.398797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.638637 (E_RNA) where: Base-Base interactions energy: -420.375 where: short stacking energy: -157.081 Base-Backbone interact. energy: -0.871 local terms energy: -145.392557 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -48.991 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: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -541.465402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.465402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.167285 (E_RNA) where: Base-Base interactions energy: -410.252 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.003 local terms energy: -132.109425 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -549.596634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.596634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.783612 (E_RNA) where: Base-Base interactions energy: -400.145 where: short stacking energy: -156.593 Base-Backbone interact. energy: -0.014 local terms energy: -149.624766 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -47.561 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: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -527.585877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.585877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.781259 (E_RNA) where: Base-Base interactions energy: -384.023 where: short stacking energy: -140.826 Base-Backbone interact. energy: -0.228 local terms energy: -143.530729 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -46.544 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: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -417.613115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.613115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.026198 (E_RNA) where: Base-Base interactions energy: -297.974 where: short stacking energy: -118.244 Base-Backbone interact. energy: 0.649 local terms energy: -129.057740 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -594.214557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.214557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.366615 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.004 local terms energy: -168.244611 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -585.854923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.854923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.102372 (E_RNA) where: Base-Base interactions energy: -431.847 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.010 local terms energy: -154.245225 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -581.854756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.854756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.972056 (E_RNA) where: Base-Base interactions energy: -416.246 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.280 local terms energy: -165.446499 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -51.588 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: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -572.821044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.821044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.177195 (E_RNA) where: Base-Base interactions energy: -413.269 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.002 local terms energy: -159.906724 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -50.389 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: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -572.479888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.479888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.943609 (E_RNA) where: Base-Base interactions energy: -422.218 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.240 local terms energy: -150.880918 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -562.679362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.679362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.299699 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.004 local terms energy: -147.424944 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -543.530843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.530843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.575781 (E_RNA) where: Base-Base interactions energy: -411.686 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.007 local terms energy: -131.882853 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -540.312933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.312933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.878825 (E_RNA) where: Base-Base interactions energy: -398.777 where: short stacking energy: -157.944 Base-Backbone interact. energy: -0.857 local terms energy: -141.244548 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -536.250492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.250492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.740429 (E_RNA) where: Base-Base interactions energy: -388.924 where: short stacking energy: -152.637 Base-Backbone interact. energy: -0.138 local terms energy: -147.678473 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -49.866 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: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -519.811485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.811485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.996838 (E_RNA) where: Base-Base interactions energy: -392.404 where: short stacking energy: -145.224 Base-Backbone interact. energy: -0.163 local terms energy: -127.429590 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -47.331 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: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -595.057507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.057507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.332898 (E_RNA) where: Base-Base interactions energy: -422.009 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.042 local terms energy: -173.282208 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -52.577 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: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -587.502817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.502817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.627243 (E_RNA) where: Base-Base interactions energy: -421.824 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.575 local terms energy: -165.228527 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -50.312 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: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -589.991572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.991572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.680479 (E_RNA) where: Base-Base interactions energy: -419.192 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.001 local terms energy: -171.488048 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -580.246546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.246546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.558298 (E_RNA) where: Base-Base interactions energy: -422.457 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.042 local terms energy: -158.059294 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -51.667 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: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -569.960457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.960457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.361714 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.000 local terms energy: -157.148896 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -554.660067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.660067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.183228 (E_RNA) where: Base-Base interactions energy: -412.144 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.014 local terms energy: -143.025957 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -48.214 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: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -565.033511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.033511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.434060 (E_RNA) where: Base-Base interactions energy: -412.875 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.123 local terms energy: -153.483742 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -537.806182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.806182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.703649 (E_RNA) where: Base-Base interactions energy: -401.394 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.174 local terms energy: -137.515342 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -547.217218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.217218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.736868 (E_RNA) where: Base-Base interactions energy: -402.902 where: short stacking energy: -154.357 Base-Backbone interact. energy: -0.013 local terms energy: -144.821484 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -538.407808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.407808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.893239 (E_RNA) where: Base-Base interactions energy: -404.521 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.001 local terms energy: -134.370933 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -594.439921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.439921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.614631 (E_RNA) where: Base-Base interactions energy: -431.388 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.001 local terms energy: -163.225972 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -51.455 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: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -581.330062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.330062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.504687 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.001 local terms energy: -159.023657 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -587.483751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.483751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.774434 (E_RNA) where: Base-Base interactions energy: -424.102 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.001 local terms energy: -163.671034 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -50.217 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: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -576.846267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.846267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.220102 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.001 local terms energy: -166.470836 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -52.661 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: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -562.508045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.508045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.019362 (E_RNA) where: Base-Base interactions energy: -415.191 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.001 local terms energy: -147.827347 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -48.337 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -556.239316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.239316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.506469 (E_RNA) where: Base-Base interactions energy: -399.487 where: short stacking energy: -155.448 Base-Backbone interact. energy: -0.002 local terms energy: -157.017166 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -51.284 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: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -540.361012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.361012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.787657 (E_RNA) where: Base-Base interactions energy: -393.682 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.012 local terms energy: -147.093277 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -48.597 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: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -542.761356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.761356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.646199 (E_RNA) where: Base-Base interactions energy: -387.297 where: short stacking energy: -150.671 Base-Backbone interact. energy: -0.632 local terms energy: -156.382433 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -527.422019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.422019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.832094 (E_RNA) where: Base-Base interactions energy: -390.619 where: short stacking energy: -147.098 Base-Backbone interact. energy: -0.003 local terms energy: -137.210312 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -48.911 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: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -532.565955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.565955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.965063 (E_RNA) where: Base-Base interactions energy: -396.098 where: short stacking energy: -150.039 Base-Backbone interact. energy: -0.002 local terms energy: -136.865054 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -47.559 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: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -593.976392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.976392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.299906 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.002 local terms energy: -165.421351 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -592.766136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.766136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.022027 (E_RNA) where: Base-Base interactions energy: -424.500 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.001 local terms energy: -168.520863 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -50.249 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: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -580.927078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.927078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.165219 (E_RNA) where: Base-Base interactions energy: -427.765 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.000 local terms energy: -153.399655 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -50.917 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: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -570.547066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.547066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.109823 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.001 local terms energy: -148.676205 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -48.104 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: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -565.639259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.639259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.985266 (E_RNA) where: Base-Base interactions energy: -417.656 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.004 local terms energy: -148.325681 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -50.807 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: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -548.621982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.621982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.876525 (E_RNA) where: Base-Base interactions energy: -414.782 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.001 local terms energy: -135.632941 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -542.109263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.109263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.386088 (E_RNA) where: Base-Base interactions energy: -408.593 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.000 local terms energy: -135.448858 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -529.928580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.928580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.546333 (E_RNA) where: Base-Base interactions energy: -396.700 where: short stacking energy: -150.173 Base-Backbone interact. energy: -0.006 local terms energy: -133.839723 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -538.205382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.205382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.668200 (E_RNA) where: Base-Base interactions energy: -390.624 where: short stacking energy: -148.159 Base-Backbone interact. energy: -0.019 local terms energy: -149.053694 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -529.447000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.447000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.711416 (E_RNA) where: Base-Base interactions energy: -390.804 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.001 local terms energy: -138.905987 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -47.886 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: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -593.494799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.494799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.093493 (E_RNA) where: Base-Base interactions energy: -428.318 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.575 local terms energy: -165.200240 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -584.268724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.268724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.513287 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.041 local terms energy: -168.064595 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -590.961602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.961602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.231502 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.000 local terms energy: -167.388269 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -560.540949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.540949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.718977 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.574 local terms energy: -154.740954 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -561.361705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.361705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.502231 (E_RNA) where: Base-Base interactions energy: -410.987 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.001 local terms energy: -150.513637 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -50.468 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: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -560.705877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.705877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.794831 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.002 local terms energy: -142.293358 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -51.431 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: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -539.599203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.599203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.848375 (E_RNA) where: Base-Base interactions energy: -408.517 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.002 local terms energy: -132.487557 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -551.640556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.640556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.903909 (E_RNA) where: Base-Base interactions energy: -410.981 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.241 local terms energy: -140.681993 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -48.732 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: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -540.093771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.093771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.353584 (E_RNA) where: Base-Base interactions energy: -394.592 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.001 local terms energy: -145.760100 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -48.722 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: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -533.448056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.448056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.123475 (E_RNA) where: Base-Base interactions energy: -391.020 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.001 local terms energy: -144.055383 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -593.297069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.297069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.570444 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.239 local terms energy: -164.412204 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -583.147360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.147360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.776090 (E_RNA) where: Base-Base interactions energy: -419.521 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.001 local terms energy: -164.254679 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -53.016 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: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -569.617889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.617889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.846489 (E_RNA) where: Base-Base interactions energy: -416.639 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.001 local terms energy: -153.205606 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -49.423 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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -574.701820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.701820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.080284 (E_RNA) where: Base-Base interactions energy: -416.582 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.000 local terms energy: -158.497424 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.893 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: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -572.986016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.986016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.669271 (E_RNA) where: Base-Base interactions energy: -415.617 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.311 local terms energy: -157.888290 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -553.424457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.424457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.094087 (E_RNA) where: Base-Base interactions energy: -419.038 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.015 local terms energy: -135.041024 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -552.745334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.745334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.044668 (E_RNA) where: Base-Base interactions energy: -401.861 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.000 local terms energy: -151.183433 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -48.099 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: 361 Temperature: 1.250000 Total energy: -538.104596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.104596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.406764 (E_RNA) where: Base-Base interactions energy: -398.537 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.016 local terms energy: -139.853108 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -51.043 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: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -525.672801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.672801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.032382 (E_RNA) where: Base-Base interactions energy: -392.442 where: short stacking energy: -149.333 Base-Backbone interact. energy: -0.004 local terms energy: -133.586582 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -49.301 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: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -517.810851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.810851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.830340 (E_RNA) where: Base-Base interactions energy: -390.618 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.002 local terms energy: -131.134396 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.924 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -593.720550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.720550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.060340 (E_RNA) where: Base-Base interactions energy: -433.438 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.001 local terms energy: -160.620939 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -51.568 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: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -587.125243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.125243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.303974 (E_RNA) where: Base-Base interactions energy: -420.855 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.242 local terms energy: -166.207165 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -48.546 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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -586.672555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.672555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.774283 (E_RNA) where: Base-Base interactions energy: -425.002 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.001 local terms energy: -163.113942 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -565.699819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.699819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.874097 (E_RNA) where: Base-Base interactions energy: -425.005 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.001 local terms energy: -140.868216 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -49.199 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: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -564.987805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.987805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.039392 (E_RNA) where: Base-Base interactions energy: -406.231 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.009 local terms energy: -159.334536 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -554.682988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.682988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.081445 (E_RNA) where: Base-Base interactions energy: -404.931 where: short stacking energy: -153.771 Base-Backbone interact. energy: -0.001 local terms energy: -150.149987 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -46.531 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: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -539.547777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.547777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.899320 (E_RNA) where: Base-Base interactions energy: -396.814 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.002 local terms energy: -143.083863 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -48.470 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: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -553.648082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.648082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.432375 (E_RNA) where: Base-Base interactions energy: -406.341 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.004 local terms energy: -148.086477 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -529.214400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.214400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.602512 (E_RNA) where: Base-Base interactions energy: -399.838 where: short stacking energy: -154.473 Base-Backbone interact. energy: -0.002 local terms energy: -129.762665 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -47.265 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: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -517.130448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.130448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.399615 (E_RNA) where: Base-Base interactions energy: -394.787 where: short stacking energy: -152.214 Base-Backbone interact. energy: -0.010 local terms energy: -124.088345 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -587.144277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.144277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.635472 (E_RNA) where: Base-Base interactions energy: -422.684 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.009 local terms energy: -164.943006 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -587.802969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.802969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.994080 (E_RNA) where: Base-Base interactions energy: -423.721 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.002 local terms energy: -164.270975 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -584.765157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.765157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.079515 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.003 local terms energy: -162.039594 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -49.653 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: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -566.424758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.424758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.825617 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.003 local terms energy: -155.611798 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -48.525 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: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -576.703980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.703980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.086971 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.006 local terms energy: -162.714507 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -49.796 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: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -565.132069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.132069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.384565 (E_RNA) where: Base-Base interactions energy: -406.997 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.055 local terms energy: -158.332398 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -46.036 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: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -548.059544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.059544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.538871 (E_RNA) where: Base-Base interactions energy: -399.097 where: short stacking energy: -152.230 Base-Backbone interact. energy: -0.001 local terms energy: -149.440542 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -554.221672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.221672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.683687 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -165.031 Base-Backbone interact. energy: 0.671 local terms energy: -139.420812 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -523.946555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.946555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.488733 (E_RNA) where: Base-Base interactions energy: -386.082 where: short stacking energy: -148.589 Base-Backbone interact. energy: -0.005 local terms energy: -138.402500 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -49.832 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: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -512.444703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.444703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.868070 (E_RNA) where: Base-Base interactions energy: -395.835 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.023 local terms energy: -119.085715 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -593.043084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.043084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.107707 (E_RNA) where: Base-Base interactions energy: -427.790 where: short stacking energy: -158.287 Base-Backbone interact. energy: 0.428 local terms energy: -165.744846 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -50.376 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: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -584.113653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.113653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.395320 (E_RNA) where: Base-Base interactions energy: -416.727 where: short stacking energy: -163.110 Base-Backbone interact. energy: -0.003 local terms energy: -167.664978 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -51.645 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: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -584.058934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.058934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.232589 (E_RNA) where: Base-Base interactions energy: -420.949 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.281 local terms energy: -163.002249 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -49.316 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: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -562.292642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.292642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.606005 (E_RNA) where: Base-Base interactions energy: -410.816 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.004 local terms energy: -151.785460 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -572.347886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.347886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.495413 (E_RNA) where: Base-Base interactions energy: -425.089 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.003 local terms energy: -147.790732 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.148 (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: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -552.288644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.288644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.493024 (E_RNA) where: Base-Base interactions energy: -397.899 where: short stacking energy: -150.022 Base-Backbone interact. energy: -0.008 local terms energy: -154.586128 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -553.609657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.609657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.808829 (E_RNA) where: Base-Base interactions energy: -397.932 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.106 local terms energy: -155.771096 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -51.042 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: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -557.424545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.424545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.715895 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -155.928 Base-Backbone interact. energy: -0.002 local terms energy: -143.377364 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -48.177 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: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -529.932612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.932612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.120776 (E_RNA) where: Base-Base interactions energy: -394.557 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.006 local terms energy: -141.237337 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.679 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -532.756251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.756251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.459233 (E_RNA) where: Base-Base interactions energy: -395.744 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.003 local terms energy: -137.711907 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -590.146692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.146692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.612431 (E_RNA) where: Base-Base interactions energy: -429.923 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.001 local terms energy: -160.689104 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.931 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: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -584.764568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.764568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.178383 (E_RNA) where: Base-Base interactions energy: -423.150 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.005 local terms energy: -162.023639 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -48.468 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: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -574.381427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.381427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.406293 (E_RNA) where: Base-Base interactions energy: -414.050 where: short stacking energy: -153.155 Base-Backbone interact. energy: -0.001 local terms energy: -160.355319 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.746 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: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -575.436692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.436692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.655461 (E_RNA) where: Base-Base interactions energy: -414.093 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.002 local terms energy: -162.194692 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -567.829551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.829551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.529708 (E_RNA) where: Base-Base interactions energy: -410.663 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.041 local terms energy: -157.825458 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -50.883 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: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -564.709898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.709898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.976036 (E_RNA) where: Base-Base interactions energy: -414.113 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.004 local terms energy: -150.858535 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -49.884 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: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -549.971611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.971611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.339156 (E_RNA) where: Base-Base interactions energy: -415.534 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.004 local terms energy: -134.801489 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -47.363 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: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -534.935294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.935294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.328777 (E_RNA) where: Base-Base interactions energy: -396.102 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.122 local terms energy: -140.818617 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -556.880500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.880500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.113209 (E_RNA) where: Base-Base interactions energy: -406.252 where: short stacking energy: -153.979 Base-Backbone interact. energy: -0.002 local terms energy: -150.859083 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -49.363 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: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -516.359344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.359344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.904422 (E_RNA) where: Base-Base interactions energy: -377.790 where: short stacking energy: -142.283 Base-Backbone interact. energy: -0.014 local terms energy: -140.100459 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -584.492762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.492762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.666309 (E_RNA) where: Base-Base interactions energy: -421.795 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.001 local terms energy: -162.870659 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -52.567 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: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -584.747727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.747727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.093510 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.006 local terms energy: -154.623364 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -50.103 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: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -578.234123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.234123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.392399 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.003 local terms energy: -151.435746 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -48.525 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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -582.581177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.581177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.090871 (E_RNA) where: Base-Base interactions energy: -420.029 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.001 local terms energy: -163.060516 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -570.395772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.395772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.692342 (E_RNA) where: Base-Base interactions energy: -422.426 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.280 local terms energy: -147.986500 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -570.461523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.461523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.763818 (E_RNA) where: Base-Base interactions energy: -411.218 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.001 local terms energy: -159.544163 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -51.506 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: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -543.740403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.740403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.499176 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.033 local terms energy: -133.241962 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -543.608979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.608979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.115171 (E_RNA) where: Base-Base interactions energy: -399.231 where: short stacking energy: -146.670 Base-Backbone interact. energy: -0.010 local terms energy: -144.874070 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -44.044 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: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -532.540577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.540577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.926227 (E_RNA) where: Base-Base interactions energy: -394.641 where: short stacking energy: -151.102 Base-Backbone interact. energy: -0.046 local terms energy: -138.239240 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -47.215 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: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -535.082454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.082454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.721373 (E_RNA) where: Base-Base interactions energy: -396.743 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.156 local terms energy: -138.821567 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -50.601 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: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -590.215668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.215668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.436793 (E_RNA) where: Base-Base interactions energy: -427.302 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.006 local terms energy: -163.129588 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -51.382 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: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -589.383761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.383761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.541498 (E_RNA) where: Base-Base interactions energy: -424.241 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.005 local terms energy: -165.295713 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -49.291 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -581.168708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.168708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.464765 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.001 local terms energy: -156.668964 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -569.456886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.456886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.924248 (E_RNA) where: Base-Base interactions energy: -412.438 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.162 local terms energy: -157.324457 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -563.308003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.308003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.783559 (E_RNA) where: Base-Base interactions energy: -408.805 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.001 local terms energy: -154.976978 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -48.100 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: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -555.175678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.175678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.625092 (E_RNA) where: Base-Base interactions energy: -400.672 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.005 local terms energy: -154.948477 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -543.109469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.109469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.542092 (E_RNA) where: Base-Base interactions energy: -400.115 where: short stacking energy: -146.264 Base-Backbone interact. energy: 0.465 local terms energy: -143.999260 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -553.478098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.478098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.801052 (E_RNA) where: Base-Base interactions energy: -398.571 where: short stacking energy: -149.998 Base-Backbone interact. energy: -0.001 local terms energy: -155.229249 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -525.179822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.179822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.862435 (E_RNA) where: Base-Base interactions energy: -392.417 where: short stacking energy: -145.474 Base-Backbone interact. energy: -0.060 local terms energy: -133.385890 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -46.472 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: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -541.149724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.149724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.627175 (E_RNA) where: Base-Base interactions energy: -401.679 where: short stacking energy: -154.985 Base-Backbone interact. energy: -0.008 local terms energy: -139.940796 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -49.314 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: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -583.635616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.635616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.744126 (E_RNA) where: Base-Base interactions energy: -422.809 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.004 local terms energy: -160.930939 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -46.802 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: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -598.553082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.553082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.822587 (E_RNA) where: Base-Base interactions energy: -426.536 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.001 local terms energy: -172.286384 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -576.208587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.208587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.454011 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.478 local terms energy: -151.622940 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -50.327 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: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -569.969661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.969661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.064011 (E_RNA) where: Base-Base interactions energy: -419.455 where: short stacking energy: -159.875 Base-Backbone interact. energy: 0.619 local terms energy: -151.227485 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -48.683 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: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -556.358567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.358567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.577004 (E_RNA) where: Base-Base interactions energy: -398.902 where: short stacking energy: -148.800 Base-Backbone interact. energy: -0.003 local terms energy: -159.225098 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -562.690020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.690020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.071217 (E_RNA) where: Base-Base interactions energy: -406.257 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.003 local terms energy: -156.810395 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -50.258 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: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -553.966421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.966421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.122651 (E_RNA) where: Base-Base interactions energy: -405.997 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.001 local terms energy: -148.125294 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -45.163 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: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -550.444359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.444359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.791256 (E_RNA) where: Base-Base interactions energy: -409.862 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.000 local terms energy: -141.904029 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -538.993870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.993870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.235108 (E_RNA) where: Base-Base interactions energy: -402.446 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.003 local terms energy: -136.786630 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -47.453 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: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -526.838150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.838150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.404653 (E_RNA) where: Base-Base interactions energy: -380.068 where: short stacking energy: -146.307 Base-Backbone interact. energy: -0.014 local terms energy: -147.322566 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -581.340193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.340193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.706524 (E_RNA) where: Base-Base interactions energy: -426.826 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.001 local terms energy: -154.879496 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -49.771 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: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -593.722954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.722954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.091473 (E_RNA) where: Base-Base interactions energy: -433.230 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.002 local terms energy: -160.859795 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -50.685 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: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -580.062606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.062606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.242042 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.010 local terms energy: -158.411567 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -51.311 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: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -573.605362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.605362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.715629 (E_RNA) where: Base-Base interactions energy: -420.541 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.417 local terms energy: -152.917023 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -560.638204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.638204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.989720 (E_RNA) where: Base-Base interactions energy: -416.259 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.007 local terms energy: -144.723770 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -47.400 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: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -555.679306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.679306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.032499 (E_RNA) where: Base-Base interactions energy: -405.868 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.301 local terms energy: -149.862978 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.875 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: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -553.724497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.724497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.656013 (E_RNA) where: Base-Base interactions energy: -407.219 where: short stacking energy: -152.204 Base-Backbone interact. energy: -0.001 local terms energy: -147.435804 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -547.135153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.135153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.981859 (E_RNA) where: Base-Base interactions energy: -400.764 where: short stacking energy: -163.033 Base-Backbone interact. energy: -0.001 local terms energy: -147.216789 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -47.768 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: 369 Temperature: 1.300000 Total energy: -532.734167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.734167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.550815 (E_RNA) where: Base-Base interactions energy: -389.585 where: short stacking energy: -147.632 Base-Backbone interact. energy: -0.006 local terms energy: -143.959774 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -529.618352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.618352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.502763 (E_RNA) where: Base-Base interactions energy: -386.938 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.001 local terms energy: -143.563855 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -593.089510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.115086 (E_RNA) where: Base-Base interactions energy: -422.287 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.002 local terms energy: -171.826499 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -584.444358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.444358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.716557 (E_RNA) where: Base-Base interactions energy: -427.758 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.002 local terms energy: -156.956536 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -49.033 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: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -579.513190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.513190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.717691 (E_RNA) where: Base-Base interactions energy: -420.949 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.002 local terms energy: -159.236281 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -576.778194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.778194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.411821 (E_RNA) where: Base-Base interactions energy: -419.842 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.001 local terms energy: -157.569058 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -553.938225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.938225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.084596 (E_RNA) where: Base-Base interactions energy: -408.284 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.000 local terms energy: -145.799915 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -45.924 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: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -558.066481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.066481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.374080 (E_RNA) where: Base-Base interactions energy: -412.180 where: short stacking energy: -151.323 Base-Backbone interact. energy: -0.197 local terms energy: -145.996478 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -48.693 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: 370 Temperature: 1.200000 Total energy: -546.241443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.241443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.285872 (E_RNA) where: Base-Base interactions energy: -400.896 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.003 local terms energy: -146.386919 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -545.812903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.812903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.215262 (E_RNA) where: Base-Base interactions energy: -401.587 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.008 local terms energy: -144.620215 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -537.356287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.356287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.743417 (E_RNA) where: Base-Base interactions energy: -394.522 where: short stacking energy: -147.677 Base-Backbone interact. energy: -0.042 local terms energy: -143.179093 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -47.527 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -531.577566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.577566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.775858 (E_RNA) where: Base-Base interactions energy: -388.896 where: short stacking energy: -145.064 Base-Backbone interact. energy: -0.035 local terms energy: -143.844780 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -601.726042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.726042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.070928 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.000 local terms energy: -169.428507 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -582.503935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.503935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.199984 (E_RNA) where: Base-Base interactions energy: -427.073 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.017 local terms energy: -156.109749 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -49.929 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: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -581.210613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.210613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.404385 (E_RNA) where: Base-Base interactions energy: -423.144 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.159 local terms energy: -158.101103 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -49.959 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: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -562.262264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.262264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.506939 (E_RNA) where: Base-Base interactions energy: -405.883 where: short stacking energy: -152.570 Base-Backbone interact. energy: 0.191 local terms energy: -156.814710 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -49.094 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -566.578554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.578554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.086523 (E_RNA) where: Base-Base interactions energy: -413.231 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.132 local terms energy: -153.723539 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.899 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: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -571.069223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.069223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.556825 (E_RNA) where: Base-Base interactions energy: -418.385 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.001 local terms energy: -153.170607 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -51.013 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -549.614301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.614301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.071604 (E_RNA) where: Base-Base interactions energy: -407.809 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.002 local terms energy: -143.184369 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -544.623629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.623629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.642748 (E_RNA) where: Base-Base interactions energy: -394.667 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.011 local terms energy: -150.964437 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -550.781024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.781024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.871946 (E_RNA) where: Base-Base interactions energy: -396.755 where: short stacking energy: -148.648 Base-Backbone interact. energy: -0.217 local terms energy: -153.900336 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -49.210 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: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -523.127565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.127565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.302913 (E_RNA) where: Base-Base interactions energy: -400.209 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.005 local terms energy: -123.088827 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -45.033 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -582.643115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.643115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.064281 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.003 local terms energy: -151.657126 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.010 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: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -585.352587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.352587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.547876 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.000 local terms energy: -162.363973 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -49.327 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: 372 Temperature: 1.000000 Total energy: -566.672250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.672250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.909559 (E_RNA) where: Base-Base interactions energy: -412.176 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.001 local terms energy: -154.733060 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.245 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: 372 Temperature: 1.050000 Total energy: -572.120203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.120203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.357001 (E_RNA) where: Base-Base interactions energy: -426.662 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.003 local terms energy: -145.691811 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -569.041941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.041941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.428422 (E_RNA) where: Base-Base interactions energy: -419.707 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.001 local terms energy: -149.720480 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.332 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: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -553.657247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.657247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.854414 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.002 local terms energy: -142.447428 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.829 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: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -545.336167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.336167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.969823 (E_RNA) where: Base-Base interactions energy: -405.671 where: short stacking energy: -153.759 Base-Backbone interact. energy: -0.002 local terms energy: -142.367084 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -545.084057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.084057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.398287 (E_RNA) where: Base-Base interactions energy: -410.160 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.020 local terms energy: -135.218370 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -48.854 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: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -555.278974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.278974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.616166 (E_RNA) where: Base-Base interactions energy: -404.448 where: short stacking energy: -155.187 Base-Backbone interact. energy: -0.005 local terms energy: -151.163571 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -51.359 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: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -518.950517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.950517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.166590 (E_RNA) where: Base-Base interactions energy: -388.743 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.244 local terms energy: -130.178961 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -47.914 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: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -588.311235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.311235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.571127 (E_RNA) where: Base-Base interactions energy: -423.211 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.239 local terms energy: -165.121717 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -48.788 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: 373 Temperature: 0.950000 Total energy: -578.142438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.142438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.258457 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -161.070 Base-Backbone interact. energy: 0.109 local terms energy: -153.745260 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -46.087 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: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -580.517668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.517668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.042534 (E_RNA) where: Base-Base interactions energy: -416.297 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.009 local terms energy: -164.736395 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -48.183 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: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -574.452673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.452673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.733008 (E_RNA) where: Base-Base interactions energy: -411.231 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.002 local terms energy: -163.500902 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -48.942 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: 373 Temperature: 1.100000 Total energy: -562.874860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.874860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.258186 (E_RNA) where: Base-Base interactions energy: -403.462 where: short stacking energy: -148.075 Base-Backbone interact. energy: -0.015 local terms energy: -159.781044 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -49.063 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: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -552.951129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.951129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.126470 (E_RNA) where: Base-Base interactions energy: -406.263 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.002 local terms energy: -146.861003 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -48.010 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: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -546.857731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.857731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.222477 (E_RNA) where: Base-Base interactions energy: -406.809 where: short stacking energy: -152.424 Base-Backbone interact. energy: -0.127 local terms energy: -140.286386 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -49.570 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: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -550.320263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.320263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.516848 (E_RNA) where: Base-Base interactions energy: -399.603 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.007 local terms energy: -150.906455 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -49.853 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: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -547.148554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.148554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.776285 (E_RNA) where: Base-Base interactions energy: -400.535 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.157 local terms energy: -147.275277 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -522.705920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.705920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.844493 (E_RNA) where: Base-Base interactions energy: -384.703 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.004 local terms energy: -139.137729 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -585.212820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.212820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.309747 (E_RNA) where: Base-Base interactions energy: -430.288 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.010 local terms energy: -155.011390 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -48.956 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: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -574.622579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.622579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.205327 (E_RNA) where: Base-Base interactions energy: -415.400 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.005 local terms energy: -159.800104 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -47.368 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: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -581.626547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.626547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.167171 (E_RNA) where: Base-Base interactions energy: -423.609 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.218 local terms energy: -158.340276 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -578.769492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.769492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.080452 (E_RNA) where: Base-Base interactions energy: -422.178 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.001 local terms energy: -156.901486 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -49.015 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: 374 Temperature: 1.100000 Total energy: -553.187575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.187575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.428607 (E_RNA) where: Base-Base interactions energy: -402.960 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.223 local terms energy: -150.244876 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -44.239 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: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -555.613879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.613879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.839314 (E_RNA) where: Base-Base interactions energy: -407.484 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.651 local terms energy: -147.826160 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -545.813116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.813116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.437420 (E_RNA) where: Base-Base interactions energy: -405.886 where: short stacking energy: -154.614 Base-Backbone interact. energy: -0.007 local terms energy: -140.544215 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -49.679 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: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -535.639412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.639412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.450246 (E_RNA) where: Base-Base interactions energy: -392.809 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.001 local terms energy: -143.639774 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -49.534 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: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -540.725057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.725057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.067837 (E_RNA) where: Base-Base interactions energy: -398.227 where: short stacking energy: -148.984 Base-Backbone interact. energy: -0.007 local terms energy: -143.048877 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -527.499111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.499111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.033225 (E_RNA) where: Base-Base interactions energy: -389.141 where: short stacking energy: -146.482 Base-Backbone interact. energy: -0.002 local terms energy: -138.890940 where: bonds (distance) C4'-P energy: -10.399 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.284 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: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -587.597431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.597431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.078272 (E_RNA) where: Base-Base interactions energy: -421.510 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.004 local terms energy: -166.605463 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.481 (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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -584.556397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.556397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.715037 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.002 local terms energy: -164.151884 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -51.859 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: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -567.735656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.735656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.965080 (E_RNA) where: Base-Base interactions energy: -409.691 where: short stacking energy: -156.156 Base-Backbone interact. energy: -0.058 local terms energy: -158.215597 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -48.070 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: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -574.692488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.692488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.028963 (E_RNA) where: Base-Base interactions energy: -413.554 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.002 local terms energy: -161.473461 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -545.811377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.811377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.447734 (E_RNA) where: Base-Base interactions energy: -401.505 where: short stacking energy: -153.461 Base-Backbone interact. energy: -0.002 local terms energy: -144.940582 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -563.016210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.016210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.288964 (E_RNA) where: Base-Base interactions energy: -404.616 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.014 local terms energy: -158.658040 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.366 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: 375 Temperature: 1.200000 Total energy: -544.976054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.976054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.574996 (E_RNA) where: Base-Base interactions energy: -391.348 where: short stacking energy: -152.477 Base-Backbone interact. energy: -0.002 local terms energy: -154.225008 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.012 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: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -538.829757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.829757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.202647 (E_RNA) where: Base-Base interactions energy: -397.928 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.131 local terms energy: -141.142936 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -45.217 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: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -528.054384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.054384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.443775 (E_RNA) where: Base-Base interactions energy: -394.680 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.014 local terms energy: -133.749689 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -520.936275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.936275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.314975 (E_RNA) where: Base-Base interactions energy: -401.340 where: short stacking energy: -149.245 Base-Backbone interact. energy: -0.045 local terms energy: -119.929250 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -44.921 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -591.256412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.256412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.350046 (E_RNA) where: Base-Base interactions energy: -427.168 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.134 local terms energy: -164.047856 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -49.711 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: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -584.398754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.398754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.525084 (E_RNA) where: Base-Base interactions energy: -420.379 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.002 local terms energy: -164.259310 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -583.985533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.985533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.118695 (E_RNA) where: Base-Base interactions energy: -423.523 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.005 local terms energy: -160.590642 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -569.110174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.110174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.200232 (E_RNA) where: Base-Base interactions energy: -412.068 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.293 local terms energy: -156.839228 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.036 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: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -559.963852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.963852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.337476 (E_RNA) where: Base-Base interactions energy: -408.911 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.001 local terms energy: -151.425771 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -49.866 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: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -537.181884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.181884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.426045 (E_RNA) where: Base-Base interactions energy: -397.471 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.033 local terms energy: -140.836609 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -544.353353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.353353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.665013 (E_RNA) where: Base-Base interactions energy: -411.578 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.007 local terms energy: -133.540506 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -544.573121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.573121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.755215 (E_RNA) where: Base-Base interactions energy: -398.450 where: short stacking energy: -150.208 Base-Backbone interact. energy: -0.001 local terms energy: -146.303966 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -48.758 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: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -529.928771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.928771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.393606 (E_RNA) where: Base-Base interactions energy: -387.826 where: short stacking energy: -144.342 Base-Backbone interact. energy: -0.006 local terms energy: -142.560980 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -521.598118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.598118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.366281 (E_RNA) where: Base-Base interactions energy: -384.527 where: short stacking energy: -142.970 Base-Backbone interact. energy: -0.005 local terms energy: -137.833947 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -44.877 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: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -595.557094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.686806 (E_RNA) where: Base-Base interactions energy: -425.406 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.160 local terms energy: -170.120940 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -51.888 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: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -587.946768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.946768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.421744 (E_RNA) where: Base-Base interactions energy: -421.723 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.001 local terms energy: -167.585838 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -581.668076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.668076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.746466 (E_RNA) where: Base-Base interactions energy: -421.235 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.000 local terms energy: -160.510877 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.530 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: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -565.517332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.517332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.763812 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.001 local terms energy: -146.837604 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -49.328 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: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -558.970477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.970477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.225899 (E_RNA) where: Base-Base interactions energy: -413.387 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.016 local terms energy: -145.822634 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -51.201 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: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -558.745877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.745877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.037970 (E_RNA) where: Base-Base interactions energy: -402.349 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.001 local terms energy: -156.688541 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -50.145 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: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -544.857413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.857413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.383178 (E_RNA) where: Base-Base interactions energy: -399.949 where: short stacking energy: -148.549 Base-Backbone interact. energy: -0.137 local terms energy: -145.297921 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -541.410039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.410039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.105184 (E_RNA) where: Base-Base interactions energy: -400.588 where: short stacking energy: -150.998 Base-Backbone interact. energy: -0.003 local terms energy: -141.513293 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -51.300 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: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -541.648846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.648846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.990130 (E_RNA) where: Base-Base interactions energy: -400.820 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.002 local terms energy: -141.168911 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -45.265 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: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -519.142118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.142118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.625394 (E_RNA) where: Base-Base interactions energy: -385.670 where: short stacking energy: -151.155 Base-Backbone interact. energy: -0.002 local terms energy: -133.953353 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -47.288 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: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -587.568531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.568531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.904751 (E_RNA) where: Base-Base interactions energy: -433.551 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.004 local terms energy: -155.456244 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -590.669343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.669343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.919542 (E_RNA) where: Base-Base interactions energy: -431.008 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.001 local terms energy: -159.910417 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -51.021 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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -570.180661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.180661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.306710 (E_RNA) where: Base-Base interactions energy: -416.648 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.156 local terms energy: -153.502783 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -49.927 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: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -572.111366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.111366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.427039 (E_RNA) where: Base-Base interactions energy: -404.269 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.002 local terms energy: -168.156366 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.545 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: 378 Temperature: 1.100000 Total energy: -554.734044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.734044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.633532 (E_RNA) where: Base-Base interactions energy: -401.085 where: short stacking energy: -155.161 Base-Backbone interact. energy: -0.002 local terms energy: -154.545811 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -552.745224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.745224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.317081 (E_RNA) where: Base-Base interactions energy: -400.867 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.001 local terms energy: -152.449094 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -560.751716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.751716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.359390 (E_RNA) where: Base-Base interactions energy: -410.648 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.001 local terms energy: -150.711018 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -51.676 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: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -526.544608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.544608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.008313 (E_RNA) where: Base-Base interactions energy: -385.764 where: short stacking energy: -142.025 Base-Backbone interact. energy: -0.002 local terms energy: -142.192218 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -539.693320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.693320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.333269 (E_RNA) where: Base-Base interactions energy: -399.671 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.005 local terms energy: -140.657654 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -524.366791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.366791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.140456 (E_RNA) where: Base-Base interactions energy: -396.000 where: short stacking energy: -153.946 Base-Backbone interact. energy: -0.002 local terms energy: -129.138841 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -585.782556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.782556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.057831 (E_RNA) where: Base-Base interactions energy: -433.353 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.004 local terms energy: -152.700712 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -50.830 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -585.566240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.566240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.649753 (E_RNA) where: Base-Base interactions energy: -424.037 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.001 local terms energy: -161.611786 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -51.613 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: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -573.651315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.651315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.006084 (E_RNA) where: Base-Base interactions energy: -415.779 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.001 local terms energy: -158.225995 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -51.211 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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -571.011478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.011478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.165491 (E_RNA) where: Base-Base interactions energy: -413.864 where: short stacking energy: -152.746 Base-Backbone interact. energy: 1.214 local terms energy: -160.369336 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -570.075943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.075943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715438 (E_RNA) where: Base-Base interactions energy: -411.901 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.004 local terms energy: -158.810776 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -52.226 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: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -565.061643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.061643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.389213 (E_RNA) where: Base-Base interactions energy: -406.402 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.001 local terms energy: -158.986683 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -546.651841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.651841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.201157 (E_RNA) where: Base-Base interactions energy: -409.810 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.005 local terms energy: -137.385456 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -548.212688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.212688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.829159 (E_RNA) where: Base-Base interactions energy: -403.011 where: short stacking energy: -150.742 Base-Backbone interact. energy: -0.001 local terms energy: -145.817073 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -49.958 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: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -525.425848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.425848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.637702 (E_RNA) where: Base-Base interactions energy: -395.230 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.013 local terms energy: -130.689970 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -3.319 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -509.178491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.178491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.868507 (E_RNA) where: Base-Base interactions energy: -373.555 where: short stacking energy: -140.531 Base-Backbone interact. energy: -0.003 local terms energy: -136.310791 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -596.613757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.613757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.967079 (E_RNA) where: Base-Base interactions energy: -432.424 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.002 local terms energy: -164.541182 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -587.808981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.808981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.273544 (E_RNA) where: Base-Base interactions energy: -424.204 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.156 local terms energy: -163.913882 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.231 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: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -574.371068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.371068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.914241 (E_RNA) where: Base-Base interactions energy: -413.004 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.002 local terms energy: -161.908095 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -573.395500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.395500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.944093 (E_RNA) where: Base-Base interactions energy: -414.092 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.016 local terms energy: -160.195696 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.549 (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: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -566.417519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.417519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.834327 (E_RNA) where: Base-Base interactions energy: -406.822 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.005 local terms energy: -160.007478 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -51.318 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: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -561.383166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.383166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.806803 (E_RNA) where: Base-Base interactions energy: -408.504 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.000 local terms energy: -153.302547 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -50.189 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: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -557.715073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.715073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.221202 (E_RNA) where: Base-Base interactions energy: -406.033 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.002 local terms energy: -152.186504 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -49.220 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: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -542.603288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.603288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.885770 (E_RNA) where: Base-Base interactions energy: -412.158 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.003 local terms energy: -130.724956 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -46.241 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: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -522.536075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.536075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.102525 (E_RNA) where: Base-Base interactions energy: -380.154 where: short stacking energy: -142.575 Base-Backbone interact. energy: -0.010 local terms energy: -142.938790 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -48.141 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: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -506.412587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.412587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.667725 (E_RNA) where: Base-Base interactions energy: -372.018 where: short stacking energy: -140.466 Base-Backbone interact. energy: -0.001 local terms energy: -134.649027 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -46.623 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: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -603.787680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.787680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.870048 (E_RNA) where: Base-Base interactions energy: -431.238 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.001 local terms energy: -172.631080 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -50.861 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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -589.304975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.304975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.811498 (E_RNA) where: Base-Base interactions energy: -430.095 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.041 local terms energy: -159.675506 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -577.278226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.278226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.470943 (E_RNA) where: Base-Base interactions energy: -423.375 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.002 local terms energy: -154.093449 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -49.621 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: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -576.537479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.537479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.845894 (E_RNA) where: Base-Base interactions energy: -414.563 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.006 local terms energy: -162.277316 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -51.596 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: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -563.747022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.747022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.188253 (E_RNA) where: Base-Base interactions energy: -415.390 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.008 local terms energy: -149.229702 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -563.209156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.209156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.752506 (E_RNA) where: Base-Base interactions energy: -413.482 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.001 local terms energy: -150.270269 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -49.887 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: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -553.513295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.513295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.666662 (E_RNA) where: Base-Base interactions energy: -411.636 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.002 local terms energy: -142.028619 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -48.234 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: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -536.157678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.157678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.895058 (E_RNA) where: Base-Base interactions energy: -392.973 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.001 local terms energy: -144.814183 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -523.903145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.903145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.220948 (E_RNA) where: Base-Base interactions energy: -395.758 where: short stacking energy: -152.633 Base-Backbone interact. energy: -0.003 local terms energy: -128.459096 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -518.364228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.364228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.417540 (E_RNA) where: Base-Base interactions energy: -380.369 where: short stacking energy: -143.729 Base-Backbone interact. energy: -0.002 local terms energy: -139.046595 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -46.243 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: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -598.126258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.126258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.426572 (E_RNA) where: Base-Base interactions energy: -431.237 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.008 local terms energy: -167.181536 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.260 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: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -599.132871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.132871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.333911 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.000 local terms energy: -171.678922 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -52.859 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: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -589.086173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.086173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.213237 (E_RNA) where: Base-Base interactions energy: -426.157 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.001 local terms energy: -163.055231 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -50.783 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: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -575.648609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.648609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.860893 (E_RNA) where: Base-Base interactions energy: -417.853 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.008 local terms energy: -157.999360 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -49.302 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: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -558.585798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.585798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.979001 (E_RNA) where: Base-Base interactions energy: -410.714 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.018 local terms energy: -148.247636 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -557.328441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.328441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.996676 (E_RNA) where: Base-Base interactions energy: -408.925 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.007 local terms energy: -149.755733 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -545.860364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.860364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.180857 (E_RNA) where: Base-Base interactions energy: -400.872 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.001 local terms energy: -146.138417 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -541.884974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.884974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.112662 (E_RNA) where: Base-Base interactions energy: -397.409 where: short stacking energy: -142.697 Base-Backbone interact. energy: -0.003 local terms energy: -144.701149 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -50.127 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: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -526.677375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.677375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.252110 (E_RNA) where: Base-Base interactions energy: -384.463 where: short stacking energy: -150.620 Base-Backbone interact. energy: -0.007 local terms energy: -142.781980 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -46.912 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: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -520.606125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.606125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.834212 (E_RNA) where: Base-Base interactions energy: -395.359 where: short stacking energy: -144.557 Base-Backbone interact. energy: -0.037 local terms energy: -125.438485 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -47.277 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -584.469490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.469490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.650567 (E_RNA) where: Base-Base interactions energy: -426.334 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.003 local terms energy: -158.312760 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -577.674027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.674027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.866572 (E_RNA) where: Base-Base interactions energy: -418.530 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.011 local terms energy: -159.325472 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -51.001 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: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -584.817449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.817449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.921792 (E_RNA) where: Base-Base interactions energy: -425.087 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.000 local terms energy: -159.834323 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -50.454 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: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -567.395707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.395707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.691624 (E_RNA) where: Base-Base interactions energy: -411.838 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.004 local terms energy: -155.849862 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -49.124 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: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -561.501749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.501749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.774501 (E_RNA) where: Base-Base interactions energy: -408.515 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.002 local terms energy: -153.257516 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -47.844 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: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -558.641764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.641764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.868835 (E_RNA) where: Base-Base interactions energy: -411.826 where: short stacking energy: -156.648 Base-Backbone interact. energy: -0.001 local terms energy: -147.364807 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -550.489616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.489616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.931195 (E_RNA) where: Base-Base interactions energy: -402.632 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.007 local terms energy: -148.291540 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -48.958 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: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -533.457731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.457731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.854871 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -150.746 Base-Backbone interact. energy: -0.084 local terms energy: -130.314451 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -516.214862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.214862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.211539 (E_RNA) where: Base-Base interactions energy: -380.967 where: short stacking energy: -142.432 Base-Backbone interact. energy: -0.013 local terms energy: -136.231430 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -521.523666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.523666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.996429 (E_RNA) where: Base-Base interactions energy: -382.697 where: short stacking energy: -144.072 Base-Backbone interact. energy: -0.009 local terms energy: -140.027293 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -586.935837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.935837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.110314 (E_RNA) where: Base-Base interactions energy: -420.475 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.027 local terms energy: -166.607830 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -51.848 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: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -579.262427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.262427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.618746 (E_RNA) where: Base-Base interactions energy: -413.278 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.001 local terms energy: -166.339791 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -47.591 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: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -577.205218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.205218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.706047 (E_RNA) where: Base-Base interactions energy: -415.993 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.009 local terms energy: -161.704266 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -48.697 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: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -572.331266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.331266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.494639 (E_RNA) where: Base-Base interactions energy: -413.118 where: short stacking energy: -153.782 Base-Backbone interact. energy: -0.001 local terms energy: -159.375585 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -49.246 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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -560.162591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.162591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.372200 (E_RNA) where: Base-Base interactions energy: -412.509 where: short stacking energy: -155.383 Base-Backbone interact. energy: 0.605 local terms energy: -149.049444 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -566.386516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.386516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.725833 (E_RNA) where: Base-Base interactions energy: -413.056 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.006 local terms energy: -153.664201 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -51.584 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: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -547.495210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.495210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.149741 (E_RNA) where: Base-Base interactions energy: -406.513 where: short stacking energy: -152.974 Base-Backbone interact. energy: -0.002 local terms energy: -141.635457 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -49.338 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: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -542.580818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.580818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.022960 (E_RNA) where: Base-Base interactions energy: -395.734 where: short stacking energy: -148.171 Base-Backbone interact. energy: -0.004 local terms energy: -147.285116 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -45.503 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: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -543.107754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.107754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.152122 (E_RNA) where: Base-Base interactions energy: -398.800 where: short stacking energy: -150.233 Base-Backbone interact. energy: -0.001 local terms energy: -145.291337 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -513.522820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.522820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.082031 (E_RNA) where: Base-Base interactions energy: -373.538 where: short stacking energy: -140.110 Base-Backbone interact. energy: 0.290 local terms energy: -140.833571 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -588.853976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.853976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.969371 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.001 local terms energy: -169.138184 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -49.742 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: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -591.053518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.053518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.124590 (E_RNA) where: Base-Base interactions energy: -429.857 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.029 local terms energy: -161.238485 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -51.148 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: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -577.482088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.482088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.782760 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.001 local terms energy: -164.192318 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -48.590 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: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -562.931293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.931293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.351872 (E_RNA) where: Base-Base interactions energy: -415.906 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.013 local terms energy: -147.432992 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -50.833 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -568.996948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.996948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.872359 (E_RNA) where: Base-Base interactions energy: -415.282 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.003 local terms energy: -154.587472 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -48.177 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: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -555.178361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.178361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.802060 (E_RNA) where: Base-Base interactions energy: -408.628 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.001 local terms energy: -147.173620 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -553.367940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.367940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.444393 (E_RNA) where: Base-Base interactions energy: -413.993 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.019 local terms energy: -139.432908 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -49.244 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: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -528.780198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.780198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.998694 (E_RNA) where: Base-Base interactions energy: -394.482 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.002 local terms energy: -134.514730 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -47.816 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: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -531.434479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.434479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.974546 (E_RNA) where: Base-Base interactions energy: -383.541 where: short stacking energy: -142.769 Base-Backbone interact. energy: -0.008 local terms energy: -148.426432 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -48.125 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: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -519.922465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.922465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.630379 (E_RNA) where: Base-Base interactions energy: -389.752 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.001 local terms energy: -130.877127 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -47.207 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: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -598.161835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.161835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.331442 (E_RNA) where: Base-Base interactions energy: -426.634 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.007 local terms energy: -171.689593 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -50.404 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: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -587.808613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.808613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.272154 (E_RNA) where: Base-Base interactions energy: -425.196 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.006 local terms energy: -163.070123 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -573.319893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.319893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.603984 (E_RNA) where: Base-Base interactions energy: -412.581 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.002 local terms energy: -161.021426 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -48.870 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: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -565.121087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.121087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.456510 (E_RNA) where: Base-Base interactions energy: -405.105 where: short stacking energy: -152.337 Base-Backbone interact. energy: -0.004 local terms energy: -160.347071 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -52.683 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: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -569.817358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.817358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.994873 (E_RNA) where: Base-Base interactions energy: -412.086 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.001 local terms energy: -157.908280 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -564.241812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.241812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.638776 (E_RNA) where: Base-Base interactions energy: -408.109 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.041 local terms energy: -158.067445 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -560.363366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.363366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.912081 (E_RNA) where: Base-Base interactions energy: -412.014 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.003 local terms energy: -148.895694 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -544.737943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.737943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.116787 (E_RNA) where: Base-Base interactions energy: -400.176 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.041 local terms energy: -145.566260 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -534.467728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.467728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.038991 (E_RNA) where: Base-Base interactions energy: -386.868 where: short stacking energy: -142.738 Base-Backbone interact. energy: -0.003 local terms energy: -149.167964 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -48.864 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: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -519.237427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.237427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.749401 (E_RNA) where: Base-Base interactions energy: -395.445 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.055 local terms energy: -124.248994 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -46.214 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -590.574717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.574717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.152766 (E_RNA) where: Base-Base interactions energy: -426.252 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.239 local terms energy: -164.661439 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -52.233 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: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -581.257737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.257737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.583010 (E_RNA) where: Base-Base interactions energy: -421.104 where: short stacking energy: -161.259 Base-Backbone interact. energy: 0.384 local terms energy: -160.862709 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -50.445 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: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -578.777902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.777902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.946359 (E_RNA) where: Base-Base interactions energy: -430.731 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.006 local terms energy: -148.209245 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -579.198798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.198798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.315869 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.002 local terms energy: -146.430688 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -47.748 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: 387 Temperature: 1.100000 Total energy: -567.378125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.378125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.479316 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.002 local terms energy: -150.916083 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -47.652 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -553.774123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.774123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.567770 (E_RNA) where: Base-Base interactions energy: -397.248 where: short stacking energy: -149.233 Base-Backbone interact. energy: -0.002 local terms energy: -157.317337 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -49.382 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -553.185254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.185254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.439783 (E_RNA) where: Base-Base interactions energy: -406.790 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.001 local terms energy: -146.648942 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -46.036 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: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -549.466444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.466444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.686566 (E_RNA) where: Base-Base interactions energy: -402.453 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.001 local terms energy: -147.232530 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -48.891 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: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -524.541407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.541407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.844553 (E_RNA) where: Base-Base interactions energy: -398.640 where: short stacking energy: -151.690 Base-Backbone interact. energy: -0.003 local terms energy: -126.201067 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -47.220 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: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -532.350229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.350229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.619183 (E_RNA) where: Base-Base interactions energy: -395.085 where: short stacking energy: -147.748 Base-Backbone interact. energy: 0.045 local terms energy: -137.586487 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -594.430825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.430825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.474889 (E_RNA) where: Base-Base interactions energy: -436.735 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.001 local terms energy: -157.812028 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.044 (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: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -571.036560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.036560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.608768 (E_RNA) where: Base-Base interactions energy: -417.277 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.020 local terms energy: -154.311764 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -49.191 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: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -571.671767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.671767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.130207 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.022 local terms energy: -152.668165 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -50.726 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: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -574.547432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.547432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.083342 (E_RNA) where: Base-Base interactions energy: -417.104 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.157 local terms energy: -157.821579 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -49.093 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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -566.716849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.716849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.918819 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.001 local terms energy: -149.288914 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -50.693 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: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -563.902538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.902538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.137596 (E_RNA) where: Base-Base interactions energy: -408.453 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.008 local terms energy: -155.676831 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -559.845968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.845968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.004870 (E_RNA) where: Base-Base interactions energy: -406.420 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.003 local terms energy: -153.582052 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -553.110304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.110304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.333767 (E_RNA) where: Base-Base interactions energy: -412.371 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.000 local terms energy: -140.962239 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -48.487 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: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -528.233760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.233760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.874583 (E_RNA) where: Base-Base interactions energy: -400.126 where: short stacking energy: -149.713 Base-Backbone interact. energy: -0.004 local terms energy: -129.384334 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -496.246549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.246549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.679605 (E_RNA) where: Base-Base interactions energy: -366.914 where: short stacking energy: -139.136 Base-Backbone interact. energy: 0.048 local terms energy: -130.813019 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -591.008071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.008071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.301775 (E_RNA) where: Base-Base interactions energy: -424.242 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.041 local terms energy: -167.018179 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -590.177017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.177017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.471916 (E_RNA) where: Base-Base interactions energy: -428.156 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.003 local terms energy: -162.312564 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -51.138 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: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -571.234908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.234908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.724055 (E_RNA) where: Base-Base interactions energy: -411.314 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.069 local terms energy: -160.340914 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.667 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: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -577.116359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.116359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.491371 (E_RNA) where: Base-Base interactions energy: -423.522 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.005 local terms energy: -153.964881 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -50.356 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: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -557.257491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.257491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.691301 (E_RNA) where: Base-Base interactions energy: -404.453 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.006 local terms energy: -153.232090 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -565.964219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.964219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.279636 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -159.532 Base-Backbone interact. energy: 0.169 local terms energy: -153.736655 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -51.442 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: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -560.156313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.156313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.876187 (E_RNA) where: Base-Base interactions energy: -410.065 where: short stacking energy: -156.994 Base-Backbone interact. energy: -0.004 local terms energy: -152.014420 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -553.857107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.857107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.338127 (E_RNA) where: Base-Base interactions energy: -411.532 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.001 local terms energy: -142.805048 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -530.519088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.519088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.429088 (E_RNA) where: Base-Base interactions energy: -394.683 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.020 local terms energy: -137.317993 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -516.412038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.412038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.120639 (E_RNA) where: Base-Base interactions energy: -388.865 where: short stacking energy: -150.656 Base-Backbone interact. energy: 0.089 local terms energy: -128.678895 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -593.926838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.926838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.149145 (E_RNA) where: Base-Base interactions energy: -422.219 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.041 local terms energy: -171.889238 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -52.300 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: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -587.265409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.265409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.466105 (E_RNA) where: Base-Base interactions energy: -426.709 where: short stacking energy: -171.848 Base-Backbone interact. energy: -0.002 local terms energy: -160.754920 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -51.232 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: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -581.906543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.208029 (E_RNA) where: Base-Base interactions energy: -424.283 where: short stacking energy: -161.424 Base-Backbone interact. energy: -0.002 local terms energy: -157.923066 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -51.132 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: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -560.048129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.048129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.170819 (E_RNA) where: Base-Base interactions energy: -407.221 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.008 local terms energy: -152.942410 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -48.916 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: 390 Temperature: 1.100000 Total energy: -569.210864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.210864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.826738 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.240 local terms energy: -158.543162 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -550.587335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.587335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.888332 (E_RNA) where: Base-Base interactions energy: -409.788 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.035 local terms energy: -141.065100 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -50.776 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: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -557.022199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.022199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.248945 (E_RNA) where: Base-Base interactions energy: -414.141 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.005 local terms energy: -143.102639 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -554.389273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.389273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.073980 (E_RNA) where: Base-Base interactions energy: -398.650 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.001 local terms energy: -157.575836 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -541.359145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.359145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.005537 (E_RNA) where: Base-Base interactions energy: -396.298 where: short stacking energy: -149.551 Base-Backbone interact. energy: 1.253 local terms energy: -148.047521 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -467.561184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.561184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.749079 (E_RNA) where: Base-Base interactions energy: -344.390 where: short stacking energy: -121.523 Base-Backbone interact. energy: 1.254 local terms energy: -125.613595 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -587.804669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.804669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.100001 (E_RNA) where: Base-Base interactions energy: -432.603 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.042 local terms energy: -155.454733 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.574 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: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -586.418954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.418954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.788976 (E_RNA) where: Base-Base interactions energy: -421.473 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.000 local terms energy: -165.316109 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.602 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: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -580.903022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.903022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.355162 (E_RNA) where: Base-Base interactions energy: -421.630 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.006 local terms energy: -159.720009 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -51.566 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: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -572.647682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.647682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.302577 (E_RNA) where: Base-Base interactions energy: -408.593 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.296 local terms energy: -164.807279 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -559.287156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.287156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.652242 (E_RNA) where: Base-Base interactions energy: -413.311 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.046 local terms energy: -146.295582 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.410 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: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -570.854843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.854843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.001452 (E_RNA) where: Base-Base interactions energy: -419.644 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.005 local terms energy: -151.352343 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -48.535 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: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -543.531795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.531795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.497993 (E_RNA) where: Base-Base interactions energy: -400.775 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.039 local terms energy: -143.683774 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -528.117161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.117161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.394535 (E_RNA) where: Base-Base interactions energy: -390.284 where: short stacking energy: -140.192 Base-Backbone interact. energy: -0.011 local terms energy: -138.098970 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -48.165 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: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -531.596993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.596993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.918672 (E_RNA) where: Base-Base interactions energy: -392.123 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.004 local terms energy: -141.163517 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -470.186913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.186913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.386504 (E_RNA) where: Base-Base interactions energy: -348.591 where: short stacking energy: -130.173 Base-Backbone interact. energy: -0.007 local terms energy: -126.045608 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -596.683208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.683208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.816791 (E_RNA) where: Base-Base interactions energy: -428.003 where: short stacking energy: -167.046 Base-Backbone interact. energy: -0.003 local terms energy: -168.810690 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -47.986 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: 392 Temperature: 0.950000 Total energy: -592.841340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.841340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.286238 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.001 local terms energy: -161.239424 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -584.627459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.627459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.305661 (E_RNA) where: Base-Base interactions energy: -425.964 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.001 local terms energy: -159.993441 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -572.085489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.085489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.183468 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.002 local terms energy: -153.063425 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.419 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: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -571.613654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.613654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.304418 (E_RNA) where: Base-Base interactions energy: -419.463 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.003 local terms energy: -152.838454 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -50.269 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: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -560.740933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.740933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.304388 (E_RNA) where: Base-Base interactions energy: -402.562 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.002 local terms energy: -158.740176 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -47.707 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: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -553.219357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.219357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.603590 (E_RNA) where: Base-Base interactions energy: -408.277 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.009 local terms energy: -145.317879 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -48.676 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: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -545.174024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.174024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.581915 (E_RNA) where: Base-Base interactions energy: -399.314 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.003 local terms energy: -146.265612 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -537.012243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.012243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.112314 (E_RNA) where: Base-Base interactions energy: -393.210 where: short stacking energy: -149.330 Base-Backbone interact. energy: -0.005 local terms energy: -146.869177 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.972 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -479.905310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.905310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.308536 (E_RNA) where: Base-Base interactions energy: -346.561 where: short stacking energy: -123.034 Base-Backbone interact. energy: -0.426 local terms energy: -133.321451 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -38.928 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: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -595.119179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.119179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.426711 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.005 local terms energy: -161.763771 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -49.459 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: 393 Temperature: 0.950000 Total energy: -586.357964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.357964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.703521 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.002 local terms energy: -166.618729 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -49.746 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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -560.209285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.209285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.495316 (E_RNA) where: Base-Base interactions energy: -413.007 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.003 local terms energy: -150.767176 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -576.123950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.123950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.619103 (E_RNA) where: Base-Base interactions energy: -415.942 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.156 local terms energy: -160.521275 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -49.890 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: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -562.259524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.259524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.375312 (E_RNA) where: Base-Base interactions energy: -412.106 where: short stacking energy: -154.361 Base-Backbone interact. energy: -0.632 local terms energy: -149.637479 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -47.724 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: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -550.135581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.135581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.623565 (E_RNA) where: Base-Base interactions energy: -394.946 where: short stacking energy: -147.396 Base-Backbone interact. energy: -0.302 local terms energy: -155.376135 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -48.597 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: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -547.322000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.322000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.241926 (E_RNA) where: Base-Base interactions energy: -402.168 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.008 local terms energy: -146.100898 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -540.262910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.262910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.901174 (E_RNA) where: Base-Base interactions energy: -394.446 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.033 local terms energy: -146.794317 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -530.343295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.343295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.323784 (E_RNA) where: Base-Base interactions energy: -396.806 where: short stacking energy: -152.438 Base-Backbone interact. energy: -0.003 local terms energy: -134.514033 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -45.271 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: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -464.223775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.223775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.362915 (E_RNA) where: Base-Base interactions energy: -341.333 where: short stacking energy: -118.582 Base-Backbone interact. energy: -0.007 local terms energy: -127.600467 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.577 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -589.707640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.707640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.866519 (E_RNA) where: Base-Base interactions energy: -431.703 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.001 local terms energy: -158.162152 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -50.653 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: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -590.221583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.221583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.326498 (E_RNA) where: Base-Base interactions energy: -425.334 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.004 local terms energy: -164.988995 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -51.654 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -576.086209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.086209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.559793 (E_RNA) where: Base-Base interactions energy: -420.828 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.001 local terms energy: -156.657088 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -575.072173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.072173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.156782 (E_RNA) where: Base-Base interactions energy: -411.889 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.002 local terms energy: -163.265635 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -51.601 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: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -557.589830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.589830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.670369 (E_RNA) where: Base-Base interactions energy: -420.080 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.038 local terms energy: -137.585950 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -554.485261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.485261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.636597 (E_RNA) where: Base-Base interactions energy: -401.134 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.575 local terms energy: -152.928078 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -50.915 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: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -547.639585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.639585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.356612 (E_RNA) where: Base-Base interactions energy: -405.188 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.001 local terms energy: -144.258986 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -546.199374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.199374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.178522 (E_RNA) where: Base-Base interactions energy: -396.553 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.001 local terms energy: -150.624286 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -49.452 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: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -533.219879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.219879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.880696 (E_RNA) where: Base-Base interactions energy: -405.817 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.008 local terms energy: -128.056510 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -48.312 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: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -465.374356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.374356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.460295 (E_RNA) where: Base-Base interactions energy: -348.572 where: short stacking energy: -126.879 Base-Backbone interact. energy: -0.011 local terms energy: -117.877512 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -595.249272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.249272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.713415 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.001 local terms energy: -170.590018 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -581.889329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.889329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.077744 (E_RNA) where: Base-Base interactions energy: -422.231 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.001 local terms energy: -160.615384 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -578.517739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.517739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.637887 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.000 local terms energy: -158.127781 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.200 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: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -568.357008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.357008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.445476 (E_RNA) where: Base-Base interactions energy: -417.244 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.167 local terms energy: -151.034923 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -49.377 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: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -572.896821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.896821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.159374 (E_RNA) where: Base-Base interactions energy: -416.675 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.007 local terms energy: -156.477331 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -50.172 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: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -568.944319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.944319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.389948 (E_RNA) where: Base-Base interactions energy: -421.464 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.003 local terms energy: -149.088769 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -549.258758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.258758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.755868 (E_RNA) where: Base-Base interactions energy: -397.022 where: short stacking energy: -149.458 Base-Backbone interact. energy: -0.607 local terms energy: -152.126744 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -537.504095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.504095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.786652 (E_RNA) where: Base-Base interactions energy: -397.267 where: short stacking energy: -147.658 Base-Backbone interact. energy: -0.013 local terms energy: -140.506369 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -47.889 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: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -539.675842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.675842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.151969 (E_RNA) where: Base-Base interactions energy: -391.145 where: short stacking energy: -145.759 Base-Backbone interact. energy: -0.004 local terms energy: -149.003521 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -45.177 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: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -479.973833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.973833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.368854 (E_RNA) where: Base-Base interactions energy: -350.086 where: short stacking energy: -122.321 Base-Backbone interact. energy: -0.274 local terms energy: -131.009183 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -38.859 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: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -595.353017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.353017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.561799 (E_RNA) where: Base-Base interactions energy: -423.053 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.001 local terms energy: -173.155412 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -580.629375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.629375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.726648 (E_RNA) where: Base-Base interactions energy: -421.973 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.001 local terms energy: -158.752378 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -49.760 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: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -574.784078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.784078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.282252 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.002 local terms energy: -151.022815 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -570.805923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.805923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.818204 (E_RNA) where: Base-Base interactions energy: -413.888 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.001 local terms energy: -157.193797 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -569.387866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.387866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.581835 (E_RNA) where: Base-Base interactions energy: -411.195 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.018 local terms energy: -158.368778 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.703 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: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -559.296058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.296058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.714416 (E_RNA) where: Base-Base interactions energy: -414.837 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.003 local terms energy: -144.874838 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -50.330 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: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -556.132519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.132519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.685482 (E_RNA) where: Base-Base interactions energy: -408.719 where: short stacking energy: -158.337 Base-Backbone interact. energy: -0.006 local terms energy: -147.960266 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -47.904 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: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -549.333910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.333910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.833008 (E_RNA) where: Base-Base interactions energy: -416.362 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.002 local terms energy: -133.468928 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -49.691 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: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -532.156672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.156672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.120974 (E_RNA) where: Base-Base interactions energy: -388.390 where: short stacking energy: -148.018 Base-Backbone interact. energy: -0.001 local terms energy: -144.729494 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -471.886004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.886004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.020111 (E_RNA) where: Base-Base interactions energy: -357.323 where: short stacking energy: -130.919 Base-Backbone interact. energy: -0.537 local terms energy: -115.160110 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -580.765626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.765626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.237374 (E_RNA) where: Base-Base interactions energy: -422.353 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.002 local terms energy: -160.534910 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -580.047717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.047717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.263455 (E_RNA) where: Base-Base interactions energy: -426.567 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.002 local terms energy: -153.694641 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -51.315 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: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -574.589554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.589554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.853653 (E_RNA) where: Base-Base interactions energy: -422.031 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.001 local terms energy: -153.033090 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -569.181527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.181527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.469005 (E_RNA) where: Base-Base interactions energy: -415.708 where: short stacking energy: -158.799 Base-Backbone interact. energy: -0.003 local terms energy: -153.758751 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -47.880 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: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -565.662726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.662726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.971515 (E_RNA) where: Base-Base interactions energy: -418.293 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.002 local terms energy: -147.676377 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -50.059 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: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -572.844791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.844791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.083388 (E_RNA) where: Base-Base interactions energy: -418.869 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.023 local terms energy: -154.191425 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -50.618 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: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -547.514352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.514352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.256160 (E_RNA) where: Base-Base interactions energy: -395.216 where: short stacking energy: -149.726 Base-Backbone interact. energy: -0.002 local terms energy: -153.038349 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -549.180894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.180894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.774142 (E_RNA) where: Base-Base interactions energy: -395.622 where: short stacking energy: -148.081 Base-Backbone interact. energy: -0.003 local terms energy: -154.149328 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -49.305 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: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -548.170756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.170756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.262276 (E_RNA) where: Base-Base interactions energy: -404.772 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.216 local terms energy: -144.069911 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -464.208284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.208284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.165962 (E_RNA) where: Base-Base interactions energy: -341.770 where: short stacking energy: -125.279 Base-Backbone interact. energy: -0.013 local terms energy: -125.383711 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -38.689 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: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -577.433319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.433319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.231773 (E_RNA) where: Base-Base interactions energy: -419.328 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.000 local terms energy: -160.549896 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -580.412684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.412684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.723735 (E_RNA) where: Base-Base interactions energy: -417.887 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.004 local terms energy: -162.833368 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -52.071 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: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -575.401915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.401915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.527690 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.003 local terms energy: -158.573454 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -48.640 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: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -574.191492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.191492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.673529 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.005 local terms energy: -156.868783 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -574.562411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.562411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.677040 (E_RNA) where: Base-Base interactions energy: -419.581 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.001 local terms energy: -155.095718 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -49.985 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: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -564.422038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.422038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.664389 (E_RNA) where: Base-Base interactions energy: -403.454 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.016 local terms energy: -161.764027 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -557.847854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.847854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.172103 (E_RNA) where: Base-Base interactions energy: -410.621 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.001 local terms energy: -147.550368 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -50.368 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: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -550.280148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.280148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.572034 (E_RNA) where: Base-Base interactions energy: -397.235 where: short stacking energy: -150.042 Base-Backbone interact. energy: -0.271 local terms energy: -153.065551 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -47.032 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: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -533.641169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.641169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.120545 (E_RNA) where: Base-Base interactions energy: -395.081 where: short stacking energy: -149.518 Base-Backbone interact. energy: -0.003 local terms energy: -139.291228 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -464.785006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.785006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.476081 (E_RNA) where: Base-Base interactions energy: -334.697 where: short stacking energy: -122.493 Base-Backbone interact. energy: -0.149 local terms energy: -135.630314 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -584.157194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.157194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.745803 (E_RNA) where: Base-Base interactions energy: -427.493 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.002 local terms energy: -158.485924 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -584.308570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.308570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.438734 (E_RNA) where: Base-Base interactions energy: -419.752 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.002 local terms energy: -164.684955 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -49.906 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: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -568.737930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.737930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.090772 (E_RNA) where: Base-Base interactions energy: -418.651 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.001 local terms energy: -150.438797 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -567.914025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.914025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.186270 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.004 local terms energy: -152.229262 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -49.329 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: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -573.733804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.733804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.083185 (E_RNA) where: Base-Base interactions energy: -412.664 where: short stacking energy: -150.369 Base-Backbone interact. energy: -0.001 local terms energy: -162.721926 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -549.259303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.259303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.355655 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.003 local terms energy: -141.206299 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -552.458914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.458914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.993186 (E_RNA) where: Base-Base interactions energy: -410.012 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.003 local terms energy: -142.977982 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -48.137 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: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -543.931039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.931039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.842159 (E_RNA) where: Base-Base interactions energy: -398.587 where: short stacking energy: -155.832 Base-Backbone interact. energy: -0.333 local terms energy: -145.921806 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -51.021 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: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -531.778989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.778989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.030665 (E_RNA) where: Base-Base interactions energy: -396.660 where: short stacking energy: -147.821 Base-Backbone interact. energy: -0.240 local terms energy: -135.130754 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -47.145 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: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -448.895198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.895198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.034532 (E_RNA) where: Base-Base interactions energy: -338.179 where: short stacking energy: -121.808 Base-Backbone interact. energy: -0.072 local terms energy: -114.784099 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 4.139 (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: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -589.527113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.527113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.711531 (E_RNA) where: Base-Base interactions energy: -428.450 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.001 local terms energy: -161.259740 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -50.476 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: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -577.855895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.855895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937566 (E_RNA) where: Base-Base interactions energy: -406.241 where: short stacking energy: -148.539 Base-Backbone interact. energy: -0.297 local terms energy: -172.297624 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -575.963556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.963556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.281756 (E_RNA) where: Base-Base interactions energy: -416.400 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.009 local terms energy: -159.872744 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -48.161 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: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -561.409274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.409274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.927269 (E_RNA) where: Base-Base interactions energy: -408.728 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.000 local terms energy: -153.199093 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -564.977889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.977889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.646775 (E_RNA) where: Base-Base interactions energy: -415.717 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.008 local terms energy: -149.921279 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -557.420637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.420637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.927623 (E_RNA) where: Base-Base interactions energy: -408.608 where: short stacking energy: -154.484 Base-Backbone interact. energy: -0.607 local terms energy: -148.712042 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -49.108 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: 400 Temperature: 1.200000 Total energy: -551.621030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.621030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.891724 (E_RNA) where: Base-Base interactions energy: -404.178 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.169 local terms energy: -148.467928 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -543.897740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.897740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.499228 (E_RNA) where: Base-Base interactions energy: -386.162 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.010 local terms energy: -158.326358 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -530.905976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.905976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.868285 (E_RNA) where: Base-Base interactions energy: -397.209 where: short stacking energy: -148.754 Base-Backbone interact. energy: -0.021 local terms energy: -134.637733 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -464.511654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.511654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.735534 (E_RNA) where: Base-Base interactions energy: -338.129 where: short stacking energy: -131.052 Base-Backbone interact. energy: -0.094 local terms energy: -130.512494 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 4.224 (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: 401 Temperature: 0.900000 Total energy: -586.294973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.294973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.747710 (E_RNA) where: Base-Base interactions energy: -413.727 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.044 local terms energy: -172.976252 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -49.384 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -582.289890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.289890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.390386 (E_RNA) where: Base-Base interactions energy: -423.207 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.123 local terms energy: -159.060254 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -48.741 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: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -577.009556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.009556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.379496 (E_RNA) where: Base-Base interactions energy: -422.294 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.003 local terms energy: -155.445237 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -569.866040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.866040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.400603 (E_RNA) where: Base-Base interactions energy: -404.368 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.001 local terms energy: -166.031542 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -562.779936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.779936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.080206 (E_RNA) where: Base-Base interactions energy: -408.809 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.000 local terms energy: -154.270961 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -49.973 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: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -559.008456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.008456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.544376 (E_RNA) where: Base-Base interactions energy: -407.472 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.018 local terms energy: -152.053834 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -49.773 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: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -551.661124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.661124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.378114 (E_RNA) where: Base-Base interactions energy: -406.297 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.289 local terms energy: -145.792501 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -48.933 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: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -552.253551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.253551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.533821 (E_RNA) where: Base-Base interactions energy: -413.413 where: short stacking energy: -159.974 Base-Backbone interact. energy: -0.002 local terms energy: -139.754297 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.280 (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: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -522.607165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.607165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.132222 (E_RNA) where: Base-Base interactions energy: -384.971 where: short stacking energy: -147.725 Base-Backbone interact. energy: -0.001 local terms energy: -139.160012 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.133 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: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -489.010967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.010967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.229441 (E_RNA) where: Base-Base interactions energy: -350.701 where: short stacking energy: -136.471 Base-Backbone interact. energy: -0.776 local terms energy: -139.752422 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -588.173466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.173466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.550548 (E_RNA) where: Base-Base interactions energy: -425.041 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.239 local terms energy: -163.270650 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -588.432539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.432539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.799460 (E_RNA) where: Base-Base interactions energy: -429.075 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.005 local terms energy: -159.719921 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -50.685 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: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -579.621569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.621569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.480274 (E_RNA) where: Base-Base interactions energy: -423.077 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.004 local terms energy: -157.399402 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -53.004 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: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -574.876544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.876544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.159494 (E_RNA) where: Base-Base interactions energy: -416.352 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.759 local terms energy: -158.047869 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -49.030 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: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -569.660648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.660648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.791249 (E_RNA) where: Base-Base interactions energy: -412.460 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.002 local terms energy: -157.328742 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -49.682 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: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -548.959989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.959989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.028876 (E_RNA) where: Base-Base interactions energy: -410.915 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.009 local terms energy: -138.105429 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -46.839 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: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -547.599653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.599653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.559898 (E_RNA) where: Base-Base interactions energy: -398.051 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.673 local terms energy: -149.835707 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -47.328 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: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -541.597283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.597283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.880651 (E_RNA) where: Base-Base interactions energy: -395.762 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.001 local terms energy: -146.117752 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -50.264 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: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -495.251332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.251332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.382041 (E_RNA) where: Base-Base interactions energy: -362.592 where: short stacking energy: -142.144 Base-Backbone interact. energy: -1.286 local terms energy: -135.503719 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 4.131 (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: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -514.529061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.529061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.388555 (E_RNA) where: Base-Base interactions energy: -376.582 where: short stacking energy: -146.279 Base-Backbone interact. energy: -0.013 local terms energy: -138.793739 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -48.814 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: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -604.326485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.326485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.503288 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.002 local terms energy: -173.589208 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -52.426 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: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -583.471012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.471012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.912310 (E_RNA) where: Base-Base interactions energy: -418.212 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.003 local terms energy: -165.697777 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -49.808 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: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -579.814853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.814853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.002057 (E_RNA) where: Base-Base interactions energy: -419.499 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.003 local terms energy: -160.500306 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.094 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: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -567.866999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.866999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.169865 (E_RNA) where: Base-Base interactions energy: -420.248 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.002 local terms energy: -148.614990 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -568.567604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.567604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.049577 (E_RNA) where: Base-Base interactions energy: -412.102 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.002 local terms energy: -156.945409 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -551.648967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.648967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.988042 (E_RNA) where: Base-Base interactions energy: -396.721 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.124 local terms energy: -155.143472 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -50.238 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: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -544.377590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.377590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.799424 (E_RNA) where: Base-Base interactions energy: -392.651 where: short stacking energy: -145.316 Base-Backbone interact. energy: -0.001 local terms energy: -152.147016 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -48.123 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: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -541.450799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.450799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.861516 (E_RNA) where: Base-Base interactions energy: -395.404 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.302 local terms energy: -146.155566 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -48.831 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: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -463.457116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.457116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.884085 (E_RNA) where: Base-Base interactions energy: -330.147 where: short stacking energy: -118.714 Base-Backbone interact. energy: -0.245 local terms energy: -137.492313 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -42.603 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: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -522.617982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.617982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.468395 (E_RNA) where: Base-Base interactions energy: -376.361 where: short stacking energy: -144.215 Base-Backbone interact. energy: -0.001 local terms energy: -147.106227 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -48.695 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: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -591.573260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.573260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.865692 (E_RNA) where: Base-Base interactions energy: -421.386 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.279 local terms energy: -170.200297 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -589.390642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.390642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.745490 (E_RNA) where: Base-Base interactions energy: -429.784 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.005 local terms energy: -159.955928 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -564.588418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.588418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.175051 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.002 local terms energy: -158.410116 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -579.297444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.297444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.644470 (E_RNA) where: Base-Base interactions energy: -416.364 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.292 local terms energy: -162.988151 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -48.557 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: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -566.201280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.201280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.989990 (E_RNA) where: Base-Base interactions energy: -410.758 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.001 local terms energy: -156.231225 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -567.249447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.249447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.828091 (E_RNA) where: Base-Base interactions energy: -416.737 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.003 local terms energy: -151.088915 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -545.964382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.964382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.579993 (E_RNA) where: Base-Base interactions energy: -402.500 where: short stacking energy: -148.891 Base-Backbone interact. energy: -0.051 local terms energy: -144.029126 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -540.876589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.876589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.311138 (E_RNA) where: Base-Base interactions energy: -400.034 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.589 local terms energy: -140.688303 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -46.862 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: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -529.134097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.134097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.562569 (E_RNA) where: Base-Base interactions energy: -397.490 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.047 local terms energy: -132.025154 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -491.229501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.229501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.520046 (E_RNA) where: Base-Base interactions energy: -346.332 where: short stacking energy: -136.254 Base-Backbone interact. energy: -0.092 local terms energy: -147.096523 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -595.231195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.231195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.578556 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.003 local terms energy: -171.617203 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -582.311599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.311599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.524438 (E_RNA) where: Base-Base interactions energy: -421.312 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.123 local terms energy: -161.089379 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -49.503 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: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -578.637132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.637132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.302060 (E_RNA) where: Base-Base interactions energy: -417.704 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.577 local terms energy: -161.021111 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -578.080060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.080060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.170483 (E_RNA) where: Base-Base interactions energy: -419.413 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.239 local terms energy: -158.518642 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -49.659 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: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -567.155332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.155332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.578283 (E_RNA) where: Base-Base interactions energy: -412.024 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.003 local terms energy: -155.550734 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -49.708 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: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -556.065055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.065055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.457502 (E_RNA) where: Base-Base interactions energy: -398.621 where: short stacking energy: -148.253 Base-Backbone interact. energy: -0.001 local terms energy: -157.835311 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -50.130 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: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -550.210506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.210506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.704811 (E_RNA) where: Base-Base interactions energy: -402.720 where: short stacking energy: -149.857 Base-Backbone interact. energy: -0.002 local terms energy: -147.983320 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -49.946 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: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -547.346232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.346232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.598009 (E_RNA) where: Base-Base interactions energy: -412.841 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.002 local terms energy: -134.754359 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -44.927 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: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -531.401501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.401501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.326887 (E_RNA) where: Base-Base interactions energy: -385.922 where: short stacking energy: -145.435 Base-Backbone interact. energy: -0.004 local terms energy: -146.400944 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -47.527 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: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -498.995736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.995736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.690058 (E_RNA) where: Base-Base interactions energy: -371.766 where: short stacking energy: -142.875 Base-Backbone interact. energy: -1.007 local terms energy: -128.916619 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -590.260930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.260930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.423287 (E_RNA) where: Base-Base interactions energy: -432.955 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.001 local terms energy: -157.467342 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -50.795 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: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -587.854736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.854736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.250584 (E_RNA) where: Base-Base interactions energy: -432.080 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.002 local terms energy: -156.167892 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -52.434 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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -578.287599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.287599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.843394 (E_RNA) where: Base-Base interactions energy: -410.929 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.003 local terms energy: -167.910795 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -50.190 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: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -579.946748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.946748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.115626 (E_RNA) where: Base-Base interactions energy: -418.732 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.010 local terms energy: -161.494159 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -568.243274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.243274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.460213 (E_RNA) where: Base-Base interactions energy: -405.345 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.001 local terms energy: -163.114075 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -565.469998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.469998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.658357 (E_RNA) where: Base-Base interactions energy: -416.067 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.001 local terms energy: -149.590582 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.883 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: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -545.480999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.480999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.922722 (E_RNA) where: Base-Base interactions energy: -409.622 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.008 local terms energy: -136.293150 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -46.963 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: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -541.038378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.038378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.663443 (E_RNA) where: Base-Base interactions energy: -400.252 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.013 local terms energy: -141.397804 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -49.480 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: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -521.611406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.611406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.875867 (E_RNA) where: Base-Base interactions energy: -382.511 where: short stacking energy: -141.790 Base-Backbone interact. energy: -0.009 local terms energy: -139.355860 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -47.117 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: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -501.695431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.695431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.677546 (E_RNA) where: Base-Base interactions energy: -369.594 where: short stacking energy: -142.132 Base-Backbone interact. energy: -0.017 local terms energy: -133.066237 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -42.499 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: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -594.968786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.968786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.106510 (E_RNA) where: Base-Base interactions energy: -433.870 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.003 local terms energy: -161.234196 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -584.178095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.178095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.501246 (E_RNA) where: Base-Base interactions energy: -421.504 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.003 local terms energy: -162.994010 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -45.745 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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -583.875451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.875451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.984197 (E_RNA) where: Base-Base interactions energy: -424.042 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.002 local terms energy: -159.940360 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.315 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: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -571.933990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.933990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.563536 (E_RNA) where: Base-Base interactions energy: -413.954 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.005 local terms energy: -159.096963 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.630 (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: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -578.538193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.538193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.642075 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.001 local terms energy: -158.016617 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -563.930629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.930629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.481242 (E_RNA) where: Base-Base interactions energy: -424.210 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.003 local terms energy: -140.268466 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -51.749 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: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -557.822773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.822773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.137354 (E_RNA) where: Base-Base interactions energy: -407.140 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.002 local terms energy: -150.995691 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -52.315 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: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -537.731383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.731383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.251840 (E_RNA) where: Base-Base interactions energy: -402.588 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.048 local terms energy: -135.707144 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -533.214095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.214095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.416357 (E_RNA) where: Base-Base interactions energy: -403.699 where: short stacking energy: -159.317 Base-Backbone interact. energy: 0.443 local terms energy: -131.160449 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -46.916 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: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -530.954212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.954212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.225138 (E_RNA) where: Base-Base interactions energy: -402.987 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.158 local terms energy: -128.079963 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -598.324944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.324944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.750074 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.002 local terms energy: -177.320858 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -598.454145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.454145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.671692 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.001 local terms energy: -163.841262 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -51.181 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: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -587.201711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.201711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.456723 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.000 local terms energy: -162.021830 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -569.735071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.735071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.017183 (E_RNA) where: Base-Base interactions energy: -417.175 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.000 local terms energy: -152.841419 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.752 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: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -564.750133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.750133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.914925 (E_RNA) where: Base-Base interactions energy: -420.118 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.041 local terms energy: -144.755953 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -49.036 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: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -554.963277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.963277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.371805 (E_RNA) where: Base-Base interactions energy: -403.749 where: short stacking energy: -153.500 Base-Backbone interact. energy: -0.002 local terms energy: -151.621493 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -48.562 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: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -544.463536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.463536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.916271 (E_RNA) where: Base-Base interactions energy: -405.019 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.005 local terms energy: -139.892532 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -47.362 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: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -544.576244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.576244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.794868 (E_RNA) where: Base-Base interactions energy: -397.510 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.001 local terms energy: -147.358487 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -526.761104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.761104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.373198 (E_RNA) where: Base-Base interactions energy: -388.531 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.071 local terms energy: -138.771104 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -48.875 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: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -517.022671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.022671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.392466 (E_RNA) where: Base-Base interactions energy: -377.067 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.029 local terms energy: -140.296258 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -45.287 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: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -594.052365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.052365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.169258 (E_RNA) where: Base-Base interactions energy: -420.383 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.001 local terms energy: -173.785387 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -50.436 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: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -599.115329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.115329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.324250 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.000 local terms energy: -175.731338 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -50.235 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: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -580.910025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.910025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.323673 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.000 local terms energy: -161.128958 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -51.242 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: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -576.880014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.880014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.440101 (E_RNA) where: Base-Base interactions energy: -424.964 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.001 local terms energy: -152.475019 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -49.088 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: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -566.483667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.483667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.777531 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.001 local terms energy: -156.860237 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -50.450 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: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -557.035431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.035431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.121865 (E_RNA) where: Base-Base interactions energy: -407.580 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.007 local terms energy: -150.535015 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -560.768651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.768651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.979620 (E_RNA) where: Base-Base interactions energy: -408.007 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.239 local terms energy: -152.733019 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -47.912 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: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -527.690260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.690260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.723782 (E_RNA) where: Base-Base interactions energy: -379.728 where: short stacking energy: -142.698 Base-Backbone interact. energy: -0.025 local terms energy: -148.970263 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -544.578922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.578922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.406771 (E_RNA) where: Base-Base interactions energy: -396.536 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.003 local terms energy: -148.867812 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -533.223765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.223765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.890987 (E_RNA) where: Base-Base interactions energy: -402.684 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.012 local terms energy: -131.194947 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -46.124 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: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -597.116771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.116771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.159156 (E_RNA) where: Base-Base interactions energy: -434.393 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.019 local terms energy: -162.747395 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -51.262 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: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -588.867093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.867093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.215718 (E_RNA) where: Base-Base interactions energy: -425.558 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.074 local terms energy: -163.583721 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -47.722 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: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -585.384285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.384285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.912426 (E_RNA) where: Base-Base interactions energy: -420.567 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.002 local terms energy: -165.343711 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -50.734 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: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -584.596125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.596125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.837958 (E_RNA) where: Base-Base interactions energy: -423.028 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.042 local terms energy: -161.767525 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -51.301 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: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -558.018497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.018497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.106238 (E_RNA) where: Base-Base interactions energy: -413.189 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.001 local terms energy: -144.916117 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -49.576 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: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -564.176946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.176946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.788054 (E_RNA) where: Base-Base interactions energy: -417.959 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.005 local terms energy: -147.189138 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -538.245332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.245332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.859792 (E_RNA) where: Base-Base interactions energy: -400.340 where: short stacking energy: -152.968 Base-Backbone interact. energy: -0.016 local terms energy: -138.503798 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -546.423148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.423148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.357613 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -149.816 Base-Backbone interact. energy: -0.000 local terms energy: -149.686769 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -47.777 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: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -542.730077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.730077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.369698 (E_RNA) where: Base-Base interactions energy: -395.710 where: short stacking energy: -147.678 Base-Backbone interact. energy: -0.016 local terms energy: -147.643960 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -534.089919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.089919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.783924 (E_RNA) where: Base-Base interactions energy: -387.812 where: short stacking energy: -141.977 Base-Backbone interact. energy: -0.172 local terms energy: -146.799315 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -48.881 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: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -595.731468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.731468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.191141 (E_RNA) where: Base-Base interactions energy: -422.846 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.002 local terms energy: -173.343802 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -583.306375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.306375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.667871 (E_RNA) where: Base-Base interactions energy: -416.925 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.041 local terms energy: -166.701324 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -49.365 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: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -577.630245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.630245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.090590 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.125 local terms energy: -160.503962 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -571.468800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.468800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.601928 (E_RNA) where: Base-Base interactions energy: -414.449 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.004 local terms energy: -157.148391 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -48.485 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: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -558.006846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.006846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.191390 (E_RNA) where: Base-Base interactions energy: -408.893 where: short stacking energy: -155.541 Base-Backbone interact. energy: 0.501 local terms energy: -149.799190 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -46.739 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: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -561.963316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.963316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.776142 (E_RNA) where: Base-Base interactions energy: -400.922 where: short stacking energy: -158.065 Base-Backbone interact. energy: 0.192 local terms energy: -162.045742 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -543.673850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.673850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.001540 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -147.905 Base-Backbone interact. energy: -0.011 local terms energy: -145.837512 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -47.938 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: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -539.509928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.509928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.110888 (E_RNA) where: Base-Base interactions energy: -395.152 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.055 local terms energy: -144.903892 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -532.468098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.468098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.841473 (E_RNA) where: Base-Base interactions energy: -391.001 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.004 local terms energy: -141.836086 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -529.976889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.976889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.666014 (E_RNA) where: Base-Base interactions energy: -386.121 where: short stacking energy: -146.569 Base-Backbone interact. energy: -0.003 local terms energy: -144.541146 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -589.354173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.354173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.687542 (E_RNA) where: Base-Base interactions energy: -422.097 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.001 local terms energy: -167.589758 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -49.737 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: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -584.440844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.440844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.578195 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.009 local terms energy: -159.701790 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.190 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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -564.216814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.216814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.891717 (E_RNA) where: Base-Base interactions energy: -409.724 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.006 local terms energy: -155.162194 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -49.384 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: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -571.892437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.892437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.101715 (E_RNA) where: Base-Base interactions energy: -408.022 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.007 local terms energy: -164.072561 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -48.157 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: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -572.473371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.473371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.785802 (E_RNA) where: Base-Base interactions energy: -416.148 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.594 local terms energy: -156.043566 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.122 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: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -557.284437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.284437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.810795 (E_RNA) where: Base-Base interactions energy: -411.708 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.073 local terms energy: -146.028989 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -555.436075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.436075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.124705 (E_RNA) where: Base-Base interactions energy: -401.933 where: short stacking energy: -149.113 Base-Backbone interact. energy: -0.889 local terms energy: -153.302525 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -526.912245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.912245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.782785 (E_RNA) where: Base-Base interactions energy: -400.843 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.007 local terms energy: -126.933347 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -43.426 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: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -543.086103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.086103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.347434 (E_RNA) where: Base-Base interactions energy: -396.092 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.282 local terms energy: -146.973469 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -49.383 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: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -528.210996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.210996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.347142 (E_RNA) where: Base-Base interactions energy: -406.273 where: short stacking energy: -151.697 Base-Backbone interact. energy: 4.684 local terms energy: -126.757283 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -43.201 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: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -599.990807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.990807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.323111 (E_RNA) where: Base-Base interactions energy: -430.272 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.000 local terms energy: -170.050551 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -587.122102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.122102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.187884 (E_RNA) where: Base-Base interactions energy: -421.888 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.002 local terms energy: -165.297924 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -50.157 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: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -585.707819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.050850 (E_RNA) where: Base-Base interactions energy: -419.460 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.001 local terms energy: -166.590160 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -51.070 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: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -570.305892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.305892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.619103 (E_RNA) where: Base-Base interactions energy: -418.003 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.001 local terms energy: -152.614573 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -580.994977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.994977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.410412 (E_RNA) where: Base-Base interactions energy: -423.050 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.004 local terms energy: -158.355821 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -567.884775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.884775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.165819 (E_RNA) where: Base-Base interactions energy: -421.580 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.004 local terms energy: -146.581386 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -45.638 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: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -545.022784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.022784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.643276 (E_RNA) where: Base-Base interactions energy: -399.584 where: short stacking energy: -151.171 Base-Backbone interact. energy: 0.120 local terms energy: -147.148105 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -554.144834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.144834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.363141 (E_RNA) where: Base-Base interactions energy: -412.123 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.239 local terms energy: -143.777771 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -526.221072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.221072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.588148 (E_RNA) where: Base-Base interactions energy: -397.969 where: short stacking energy: -144.321 Base-Backbone interact. energy: -0.011 local terms energy: -128.608671 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -46.864 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: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -529.563446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.563446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.910486 (E_RNA) where: Base-Base interactions energy: -402.010 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.073 local terms energy: -127.827912 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -49.689 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: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -592.904682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.904682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.275358 (E_RNA) where: Base-Base interactions energy: -429.106 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.001 local terms energy: -164.168500 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -50.402 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: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -583.578108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.578108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.787485 (E_RNA) where: Base-Base interactions energy: -416.072 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.029 local terms energy: -167.687184 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -52.349 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: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -579.939649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.939649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.386408 (E_RNA) where: Base-Base interactions energy: -420.388 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.001 local terms energy: -159.997969 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -49.463 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: 414 Temperature: 1.050000 Total energy: -582.645061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.645061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.000584 (E_RNA) where: Base-Base interactions energy: -411.233 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.011 local terms energy: -171.756792 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -51.748 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: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -565.235059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.235059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.369871 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.011 local terms energy: -152.917846 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.354 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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -564.071196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.071196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.577273 (E_RNA) where: Base-Base interactions energy: -413.216 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.894 local terms energy: -150.467873 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -49.885 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: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -546.055159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.055159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.522181 (E_RNA) where: Base-Base interactions energy: -404.016 where: short stacking energy: -150.915 Base-Backbone interact. energy: -0.007 local terms energy: -142.499159 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -542.852958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.852958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.125464 (E_RNA) where: Base-Base interactions energy: -401.057 where: short stacking energy: -153.602 Base-Backbone interact. energy: -0.051 local terms energy: -144.651951 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.634 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -547.146476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.146476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.245872 (E_RNA) where: Base-Base interactions energy: -408.627 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.002 local terms energy: -138.616390 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -48.309 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: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -531.079087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.079087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.649145 (E_RNA) where: Base-Base interactions energy: -400.963 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.757 local terms energy: -129.929664 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -10.473 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -46.906 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: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -592.318489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.318489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.598068 (E_RNA) where: Base-Base interactions energy: -437.871 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.003 local terms energy: -155.706984 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -582.120861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.120861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.641405 (E_RNA) where: Base-Base interactions energy: -420.567 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.012 local terms energy: -162.062359 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.720 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: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -582.424845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.424845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.804157 (E_RNA) where: Base-Base interactions energy: -418.540 where: short stacking energy: -162.146 Base-Backbone interact. energy: 0.388 local terms energy: -164.652157 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -575.740290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.740290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.871878 (E_RNA) where: Base-Base interactions energy: -417.455 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.635 local terms energy: -157.782173 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -50.370 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: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -566.314137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.314137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.707774 (E_RNA) where: Base-Base interactions energy: -415.205 where: short stacking energy: -160.639 Base-Backbone interact. energy: 0.476 local terms energy: -153.817075 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -560.852604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.852604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.940800 (E_RNA) where: Base-Base interactions energy: -407.681 where: short stacking energy: -154.569 Base-Backbone interact. energy: -0.003 local terms energy: -153.256979 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.821 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: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -558.364783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.364783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.554087 (E_RNA) where: Base-Base interactions energy: -406.697 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.002 local terms energy: -151.854299 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -49.164 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -546.208418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.208418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.815198 (E_RNA) where: Base-Base interactions energy: -393.944 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.003 local terms energy: -152.868275 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -49.328 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: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -528.744538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.744538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.482927 (E_RNA) where: Base-Base interactions energy: -396.372 where: short stacking energy: -148.869 Base-Backbone interact. energy: 3.148 local terms energy: -136.259776 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -45.934 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: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -525.007797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.007797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.007191 (E_RNA) where: Base-Base interactions energy: -385.715 where: short stacking energy: -144.303 Base-Backbone interact. energy: 0.312 local terms energy: -140.605057 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -595.759030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.759030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.243353 (E_RNA) where: Base-Base interactions energy: -423.224 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.001 local terms energy: -173.018024 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -584.908471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.908471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.288893 (E_RNA) where: Base-Base interactions energy: -416.880 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.009 local terms energy: -170.148446 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -583.060496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.060496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.162581 (E_RNA) where: Base-Base interactions energy: -419.001 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.013 local terms energy: -164.148799 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -50.041 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: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -589.262423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509643 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.001 local terms energy: -172.077743 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -51.826 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: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -562.740169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.740169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.928914 (E_RNA) where: Base-Base interactions energy: -414.875 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.000 local terms energy: -150.183575 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -567.462153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.462153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.832250 (E_RNA) where: Base-Base interactions energy: -405.570 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.290 local terms energy: -161.972205 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -544.562841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.562841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.678055 (E_RNA) where: Base-Base interactions energy: -402.613 where: short stacking energy: -155.387 Base-Backbone interact. energy: -0.004 local terms energy: -142.061225 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -46.509 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: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -550.482529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.482529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.008726 (E_RNA) where: Base-Base interactions energy: -409.157 where: short stacking energy: -154.875 Base-Backbone interact. energy: -0.002 local terms energy: -141.849509 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -532.079126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.079126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.281767 (E_RNA) where: Base-Base interactions energy: -392.956 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.006 local terms energy: -139.319862 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -46.039 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: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -525.980449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.980449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.122148 (E_RNA) where: Base-Base interactions energy: -388.852 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.033 local terms energy: -138.236580 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -584.566245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.566245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.760016 (E_RNA) where: Base-Base interactions energy: -428.290 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.150 local terms energy: -156.320139 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.142 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: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -584.739072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.739072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.863349 (E_RNA) where: Base-Base interactions energy: -418.420 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.007 local terms energy: -166.531191 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -580.141699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.141699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.856864 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -166.098 Base-Backbone interact. energy: 1.017 local terms energy: -156.779443 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -573.353876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.353876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.677536 (E_RNA) where: Base-Base interactions energy: -419.006 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.020 local terms energy: -154.652022 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -557.659512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.659512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.326869 (E_RNA) where: Base-Base interactions energy: -410.503 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.043 local terms energy: -149.339971 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -550.205527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.205527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.837353 (E_RNA) where: Base-Base interactions energy: -411.587 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.002 local terms energy: -139.248187 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -552.559725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.559725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.042214 (E_RNA) where: Base-Base interactions energy: -397.469 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.158 local terms energy: -155.415752 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -52.125 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: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -545.781702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.781702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.918998 (E_RNA) where: Base-Base interactions energy: -405.700 where: short stacking energy: -153.236 Base-Backbone interact. energy: -0.026 local terms energy: -140.192896 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -48.695 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: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -532.497405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.497405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.790952 (E_RNA) where: Base-Base interactions energy: -396.403 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.001 local terms energy: -136.386992 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -48.273 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: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -524.849150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.849150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.278725 (E_RNA) where: Base-Base interactions energy: -389.402 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.008 local terms energy: -135.977734 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -584.056264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.056264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.888357 (E_RNA) where: Base-Base interactions energy: -426.074 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.282 local terms energy: -158.531985 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -581.578153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.578153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.037171 (E_RNA) where: Base-Base interactions energy: -422.251 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.011 local terms energy: -159.775279 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -46.849 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: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -578.954448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.954448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.437697 (E_RNA) where: Base-Base interactions energy: -424.958 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.012 local terms energy: -154.468502 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -574.210071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.210071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.936661 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.291 local terms energy: -152.942824 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -566.888097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.888097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.144244 (E_RNA) where: Base-Base interactions energy: -409.513 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.000 local terms energy: -157.631003 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -47.794 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: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -559.728601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.728601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.912755 (E_RNA) where: Base-Base interactions energy: -403.732 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.019 local terms energy: -157.899826 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -568.118181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.118181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.651198 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.007 local terms energy: -148.037786 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -50.384 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: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -550.502600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.502600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.194299 (E_RNA) where: Base-Base interactions energy: -402.843 where: short stacking energy: -150.001 Base-Backbone interact. energy: -0.129 local terms energy: -148.451678 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -528.771416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.771416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.270534 (E_RNA) where: Base-Base interactions energy: -387.772 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.009 local terms energy: -141.490251 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -45.506 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: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -532.364466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.364466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.974450 (E_RNA) where: Base-Base interactions energy: -388.202 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.000 local terms energy: -144.772035 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -50.358 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: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -593.853972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.853972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.128225 (E_RNA) where: Base-Base interactions energy: -423.511 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.001 local terms energy: -170.615467 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -52.051 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: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -575.880656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.880656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.936005 (E_RNA) where: Base-Base interactions energy: -411.229 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.019 local terms energy: -164.687443 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.569 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: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -584.722162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.722162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.601412 (E_RNA) where: Base-Base interactions energy: -426.911 where: short stacking energy: -165.658 Base-Backbone interact. energy: 0.260 local terms energy: -158.950213 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -50.416 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: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -572.706703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.706703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.236397 (E_RNA) where: Base-Base interactions energy: -419.132 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.003 local terms energy: -154.100758 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -562.340300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.340300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.855756 (E_RNA) where: Base-Base interactions energy: -417.394 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.004 local terms energy: -145.458233 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -48.593 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -551.819769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.819769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.033902 (E_RNA) where: Base-Base interactions energy: -405.621 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.007 local terms energy: -147.417016 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -551.927586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.927586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.488587 (E_RNA) where: Base-Base interactions energy: -405.594 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.010 local terms energy: -146.883794 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -532.748705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.748705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.335688 (E_RNA) where: Base-Base interactions energy: -403.222 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.003 local terms energy: -130.110795 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -44.734 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: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -536.078191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.078191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.098265 (E_RNA) where: Base-Base interactions energy: -398.942 where: short stacking energy: -156.387 Base-Backbone interact. energy: -0.007 local terms energy: -138.606271 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -535.624809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.624809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.893175 (E_RNA) where: Base-Base interactions energy: -400.430 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.002 local terms energy: -135.460884 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -49.037 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: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -585.264506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.264506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.713754 (E_RNA) where: Base-Base interactions energy: -426.822 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.188 local terms energy: -158.703776 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -574.919585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.919585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.636061 (E_RNA) where: Base-Base interactions energy: -421.453 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.006 local terms energy: -154.176135 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -582.142221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.142221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.296474 (E_RNA) where: Base-Base interactions energy: -422.149 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.004 local terms energy: -160.143491 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -561.737389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.737389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.778896 (E_RNA) where: Base-Base interactions energy: -412.730 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.004 local terms energy: -149.045292 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -49.216 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: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -569.903370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.903370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.462196 (E_RNA) where: Base-Base interactions energy: -416.002 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.001 local terms energy: -154.458478 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -557.661304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.661304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.383373 (E_RNA) where: Base-Base interactions energy: -405.754 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.013 local terms energy: -152.616683 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -50.385 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: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -549.131281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.131281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.368412 (E_RNA) where: Base-Base interactions energy: -395.902 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.004 local terms energy: -154.462300 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -547.869378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.869378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.455532 (E_RNA) where: Base-Base interactions energy: -409.163 where: short stacking energy: -156.487 Base-Backbone interact. energy: 0.430 local terms energy: -139.722557 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -46.237 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: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -539.676864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.676864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.951863 (E_RNA) where: Base-Base interactions energy: -402.570 where: short stacking energy: -154.186 Base-Backbone interact. energy: -0.001 local terms energy: -137.381433 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -50.027 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: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -517.726447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.726447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.567989 (E_RNA) where: Base-Base interactions energy: -389.179 where: short stacking energy: -144.687 Base-Backbone interact. energy: -0.168 local terms energy: -130.528262 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -588.031451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.031451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.122800 (E_RNA) where: Base-Base interactions energy: -429.370 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.157 local terms energy: -158.595761 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -49.639 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: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -585.627364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.627364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.144947 (E_RNA) where: Base-Base interactions energy: -422.901 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.048 local terms energy: -163.195400 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -51.398 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: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -582.695073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.695073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.963845 (E_RNA) where: Base-Base interactions energy: -417.900 where: short stacking energy: -159.736 Base-Backbone interact. energy: -0.042 local terms energy: -165.021714 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.678 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: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -571.782799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.782799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.472663 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.001 local terms energy: -158.133444 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -49.171 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: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -570.595471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.595471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.950659 (E_RNA) where: Base-Base interactions energy: -413.439 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.168 local terms energy: -157.343911 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -50.969 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: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -558.558185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.558185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.706937 (E_RNA) where: Base-Base interactions energy: -407.967 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.022 local terms energy: -150.718281 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -44.425 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: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -539.220280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.220280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.524762 (E_RNA) where: Base-Base interactions energy: -395.278 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.002 local terms energy: -144.244782 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -47.575 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: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -552.558694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.558694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.016622 (E_RNA) where: Base-Base interactions energy: -395.797 where: short stacking energy: -149.333 Base-Backbone interact. energy: -0.008 local terms energy: -157.210972 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -50.420 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: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -541.920487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.920487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.335880 (E_RNA) where: Base-Base interactions energy: -403.255 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.003 local terms energy: -139.077218 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -46.078 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: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -514.663592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.663592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.877334 (E_RNA) where: Base-Base interactions energy: -387.717 where: short stacking energy: -149.672 Base-Backbone interact. energy: -0.002 local terms energy: -127.158323 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -48.309 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: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -580.719516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.719516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.004516 (E_RNA) where: Base-Base interactions energy: -418.017 where: short stacking energy: -156.510 Base-Backbone interact. energy: -0.022 local terms energy: -162.965677 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -53.000 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: 422 Temperature: 0.950000 Total energy: -593.959677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.959677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.428386 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.004 local terms energy: -167.173922 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -580.078934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.078934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.405845 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.002 local terms energy: -153.628315 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -49.768 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: 422 Temperature: 1.050000 Total energy: -575.935011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.935011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.092836 (E_RNA) where: Base-Base interactions energy: -418.119 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.042 local terms energy: -157.932288 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -50.265 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: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -555.867072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.867072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.003213 (E_RNA) where: Base-Base interactions energy: -412.466 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.010 local terms energy: -143.527169 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -49.012 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: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -561.959774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.959774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.114172 (E_RNA) where: Base-Base interactions energy: -403.934 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.001 local terms energy: -158.180048 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -48.391 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: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -556.118000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.118000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.647088 (E_RNA) where: Base-Base interactions energy: -398.104 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.212 local terms energy: -158.330633 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.060 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: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -531.650404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.650404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.179902 (E_RNA) where: Base-Base interactions energy: -390.439 where: short stacking energy: -148.783 Base-Backbone interact. energy: 1.051 local terms energy: -142.792598 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -46.560 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: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -534.949358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.949358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.047553 (E_RNA) where: Base-Base interactions energy: -396.040 where: short stacking energy: -152.608 Base-Backbone interact. energy: -0.002 local terms energy: -139.005069 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -50.054 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: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -528.326827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.326827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.459890 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -151.907 Base-Backbone interact. energy: -0.007 local terms energy: -131.441827 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -46.582 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: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -593.339696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.339696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.023931 (E_RNA) where: Base-Base interactions energy: -424.973 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.002 local terms energy: -169.048469 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -575.161856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.161856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.404255 (E_RNA) where: Base-Base interactions energy: -423.008 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.001 local terms energy: -152.395644 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.147 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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -579.227526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.227526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.333210 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.006 local terms energy: -154.783343 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -51.083 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: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -581.700026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.700026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.983605 (E_RNA) where: Base-Base interactions energy: -425.752 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.041 local terms energy: -156.189833 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -559.743590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.743590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.597587 (E_RNA) where: Base-Base interactions energy: -408.899 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.002 local terms energy: -151.697531 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -560.149899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.149899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.430262 (E_RNA) where: Base-Base interactions energy: -415.640 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.002 local terms energy: -144.788807 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -48.410 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: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -548.227171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.227171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.421594 (E_RNA) where: Base-Base interactions energy: -396.226 where: short stacking energy: -149.528 Base-Backbone interact. energy: -0.001 local terms energy: -152.194693 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -50.324 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: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -548.187364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.187364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.418805 (E_RNA) where: Base-Base interactions energy: -402.150 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.001 local terms energy: -148.362050 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -547.834331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.834331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.289505 (E_RNA) where: Base-Base interactions energy: -401.913 where: short stacking energy: -155.989 Base-Backbone interact. energy: -0.259 local terms energy: -146.289741 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.455 (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: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -536.703623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.703623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.594581 (E_RNA) where: Base-Base interactions energy: -390.968 where: short stacking energy: -154.521 Base-Backbone interact. energy: -0.009 local terms energy: -146.617495 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -588.393731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.393731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.796404 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.003 local terms energy: -166.416558 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -51.486 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: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -585.628702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.628702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.702201 (E_RNA) where: Base-Base interactions energy: -425.882 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.001 local terms energy: -159.818678 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -50.782 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: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -578.787214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.787214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.054403 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.003 local terms energy: -159.008031 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -50.175 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: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -579.266837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.266837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.550114 (E_RNA) where: Base-Base interactions energy: -418.835 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.622 local terms energy: -160.092878 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -49.016 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: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -563.869498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.869498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.254509 (E_RNA) where: Base-Base interactions energy: -406.347 where: short stacking energy: -156.897 Base-Backbone interact. energy: -0.003 local terms energy: -158.904073 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -542.092052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.092052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.700813 (E_RNA) where: Base-Base interactions energy: -398.579 where: short stacking energy: -150.331 Base-Backbone interact. energy: -0.001 local terms energy: -144.121004 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -46.954 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: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -548.435676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.435676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.305650 (E_RNA) where: Base-Base interactions energy: -385.778 where: short stacking energy: -152.599 Base-Backbone interact. energy: -0.069 local terms energy: -163.458301 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -51.038 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: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -539.997248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.997248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.660928 (E_RNA) where: Base-Base interactions energy: -394.263 where: short stacking energy: -155.994 Base-Backbone interact. energy: -0.008 local terms energy: -146.389353 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -46.961 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: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -552.764692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.764692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.433876 (E_RNA) where: Base-Base interactions energy: -397.654 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.001 local terms energy: -155.778702 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -530.666770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.666770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.032565 (E_RNA) where: Base-Base interactions energy: -383.093 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.008 local terms energy: -147.932098 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -48.108 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: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -596.470374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.470374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.669503 (E_RNA) where: Base-Base interactions energy: -430.712 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.009 local terms energy: -165.949046 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -48.195 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: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -583.623938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.623938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.894075 (E_RNA) where: Base-Base interactions energy: -422.307 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.001 local terms energy: -161.586414 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -571.427828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.427828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.827679 (E_RNA) where: Base-Base interactions energy: -412.443 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.056 local terms energy: -159.328184 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -49.192 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: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -571.118761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.118761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.498161 (E_RNA) where: Base-Base interactions energy: -417.450 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.011 local terms energy: -154.037340 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -51.141 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: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -565.748494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.748494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.923375 (E_RNA) where: Base-Base interactions energy: -412.568 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.001 local terms energy: -153.354459 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -50.170 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: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -556.143342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.143342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.568025 (E_RNA) where: Base-Base interactions energy: -402.480 where: short stacking energy: -148.189 Base-Backbone interact. energy: -0.154 local terms energy: -153.934195 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -551.271627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.271627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.683430 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.002 local terms energy: -152.920792 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -48.796 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: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -545.256530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.256530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.694699 (E_RNA) where: Base-Base interactions energy: -403.541 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.004 local terms energy: -142.149553 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -45.748 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: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -530.503385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.503385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.188124 (E_RNA) where: Base-Base interactions energy: -390.365 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.008 local terms energy: -140.815748 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -47.165 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: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -513.356132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.356132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.985292 (E_RNA) where: Base-Base interactions energy: -374.516 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.029 local terms energy: -139.440461 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -46.598 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: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -597.800311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.800311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.133882 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.004 local terms energy: -167.116538 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -52.304 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: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -583.427310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.427310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.838188 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.031 local terms energy: -154.460308 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -580.765738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.765738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.932066 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.044 local terms energy: -157.223139 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -46.681 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: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -580.441890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.441890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.707143 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.015 local terms energy: -157.059352 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -557.069820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.069820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.336968 (E_RNA) where: Base-Base interactions energy: -405.577 where: short stacking energy: -145.469 Base-Backbone interact. energy: -0.086 local terms energy: -151.673702 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -49.333 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: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -565.856756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.856756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.255437 (E_RNA) where: Base-Base interactions energy: -424.162 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.002 local terms energy: -142.091669 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -557.768673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.768673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.151261 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.002 local terms energy: -146.765420 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -47.568 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: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -533.274503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.274503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.618240 (E_RNA) where: Base-Base interactions energy: -399.815 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.001 local terms energy: -133.802148 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -45.883 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: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -534.752323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.752323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.117878 (E_RNA) where: Base-Base interactions energy: -392.285 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.007 local terms energy: -142.825350 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -50.302 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: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -527.237475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.237475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.518305 (E_RNA) where: Base-Base interactions energy: -401.933 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.319 local terms energy: -125.266060 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -47.607 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: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -593.591178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.591178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.734747 (E_RNA) where: Base-Base interactions energy: -435.033 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.587 local terms energy: -158.115271 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -51.809 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: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -582.506391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.506391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.649305 (E_RNA) where: Base-Base interactions energy: -420.816 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.008 local terms energy: -162.675235 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -572.182120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.182120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.448874 (E_RNA) where: Base-Base interactions energy: -415.093 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.006 local terms energy: -157.350343 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -49.057 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: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -575.215635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.215635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.599744 (E_RNA) where: Base-Base interactions energy: -419.006 where: short stacking energy: -162.553 Base-Backbone interact. energy: 1.019 local terms energy: -157.612214 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -48.434 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: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -575.201935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.201935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.989048 (E_RNA) where: Base-Base interactions energy: -419.448 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.011 local terms energy: -157.438226 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -555.326959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.326959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.735805 (E_RNA) where: Base-Base interactions energy: -404.683 where: short stacking energy: -151.821 Base-Backbone interact. energy: -0.176 local terms energy: -150.876447 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -48.689 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: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -566.407346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.407346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.844202 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.243 local terms energy: -150.591960 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -52.204 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: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -556.182653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.182653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.039645 (E_RNA) where: Base-Base interactions energy: -402.872 where: short stacking energy: -156.391 Base-Backbone interact. energy: 0.069 local terms energy: -154.236771 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -543.681211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.681211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.844540 (E_RNA) where: Base-Base interactions energy: -396.470 where: short stacking energy: -150.699 Base-Backbone interact. energy: -0.002 local terms energy: -147.372289 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -49.334 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: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -531.339902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.339902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.551385 (E_RNA) where: Base-Base interactions energy: -392.462 where: short stacking energy: -157.760 Base-Backbone interact. energy: -0.167 local terms energy: -138.922678 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -48.814 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: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -587.259245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.259245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.579870 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.003 local terms energy: -170.168000 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -588.113930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.113930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.574384 (E_RNA) where: Base-Base interactions energy: -427.622 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.000 local terms energy: -160.951519 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -50.081 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: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -575.596401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.596401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.697284 (E_RNA) where: Base-Base interactions energy: -416.633 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.002 local terms energy: -159.062003 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -50.875 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: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -567.612912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.612912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.682584 (E_RNA) where: Base-Base interactions energy: -417.473 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.021 local terms energy: -150.636054 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -561.126527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.126527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.691223 (E_RNA) where: Base-Base interactions energy: -410.550 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.011 local terms energy: -151.130155 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -46.875 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: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -563.119960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.119960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.541109 (E_RNA) where: Base-Base interactions energy: -417.817 where: short stacking energy: -158.338 Base-Backbone interact. energy: 0.672 local terms energy: -146.396402 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -49.365 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: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -563.115972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.115972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.657385 (E_RNA) where: Base-Base interactions energy: -409.220 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.001 local terms energy: -154.436215 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -48.461 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: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -548.266737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.266737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.613368 (E_RNA) where: Base-Base interactions energy: -406.482 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.006 local terms energy: -142.124807 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -49.614 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: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -540.350769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.350769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.901413 (E_RNA) where: Base-Base interactions energy: -393.335 where: short stacking energy: -151.319 Base-Backbone interact. energy: -0.001 local terms energy: -147.565444 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -48.611 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: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -527.790141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.790141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.390065 (E_RNA) where: Base-Base interactions energy: -391.607 where: short stacking energy: -147.476 Base-Backbone interact. energy: -0.504 local terms energy: -136.278539 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -48.539 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: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -588.622118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.622118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.787573 (E_RNA) where: Base-Base interactions energy: -431.280 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.001 local terms energy: -157.505782 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -49.736 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: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -581.361143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.361143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.897857 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -162.393 Base-Backbone interact. energy: -0.123 local terms energy: -165.061121 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -579.930517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.930517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.750878 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.042 local terms energy: -159.141705 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -50.821 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: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -564.986619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.986619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.421491 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -158.721 Base-Backbone interact. energy: 0.268 local terms energy: -152.477199 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -556.007273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.007273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.465069 (E_RNA) where: Base-Base interactions energy: -413.568 where: short stacking energy: -158.367 Base-Backbone interact. energy: 0.369 local terms energy: -143.266696 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -48.879 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: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -563.221380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.221380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.407680 (E_RNA) where: Base-Base interactions energy: -414.734 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.008 local terms energy: -148.666213 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -51.794 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: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -558.939018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.939018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.275543 (E_RNA) where: Base-Base interactions energy: -407.684 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.001 local terms energy: -151.590030 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.474 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: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -548.057491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.057491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.701728 (E_RNA) where: Base-Base interactions energy: -414.482 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.590 local terms energy: -133.629591 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -48.497 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: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -534.911145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.911145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.395296 (E_RNA) where: Base-Base interactions energy: -388.120 where: short stacking energy: -156.869 Base-Backbone interact. energy: -0.003 local terms energy: -147.271548 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -49.901 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: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -514.482439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.482439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.865371 (E_RNA) where: Base-Base interactions energy: -375.459 where: short stacking energy: -143.454 Base-Backbone interact. energy: -0.001 local terms energy: -140.405141 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -591.518192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.518192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.595491 (E_RNA) where: Base-Base interactions energy: -433.588 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.006 local terms energy: -158.001312 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -50.267 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: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -582.250755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.250755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.532175 (E_RNA) where: Base-Base interactions energy: -424.758 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.041 local terms energy: -157.732788 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -50.462 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: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -580.580217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.580217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.038631 (E_RNA) where: Base-Base interactions energy: -416.733 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.000 local terms energy: -164.305368 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -51.304 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: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -563.696322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.696322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.797152 (E_RNA) where: Base-Base interactions energy: -415.407 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.008 local terms energy: -148.382343 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -47.153 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: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -565.141277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.141277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.309231 (E_RNA) where: Base-Base interactions energy: -410.504 where: short stacking energy: -152.618 Base-Backbone interact. energy: -0.001 local terms energy: -154.803967 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -47.085 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: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -570.593719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.593719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.981123 (E_RNA) where: Base-Base interactions energy: -411.058 where: short stacking energy: -159.412 Base-Backbone interact. energy: 0.263 local terms energy: -160.185912 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -48.913 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: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -551.979955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.979955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.621770 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.050 local terms energy: -141.444521 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -49.424 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: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -535.135117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.135117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.941604 (E_RNA) where: Base-Base interactions energy: -399.719 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.003 local terms energy: -136.219617 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -522.832555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.832555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.425280 (E_RNA) where: Base-Base interactions energy: -386.152 where: short stacking energy: -148.716 Base-Backbone interact. energy: -0.034 local terms energy: -137.238594 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -529.050874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.050874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.103101 (E_RNA) where: Base-Base interactions energy: -388.126 where: short stacking energy: -146.111 Base-Backbone interact. energy: -0.010 local terms energy: -141.967029 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -587.966813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.966813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.525607 (E_RNA) where: Base-Base interactions energy: -425.423 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.003 local terms energy: -163.099585 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -583.950418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.447243 (E_RNA) where: Base-Base interactions energy: -428.581 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.001 local terms energy: -155.864918 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -572.544701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.544701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.715811 (E_RNA) where: Base-Base interactions energy: -412.747 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.002 local terms energy: -159.966719 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -50.792 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: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -570.780293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.780293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070443 (E_RNA) where: Base-Base interactions energy: -421.804 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.007 local terms energy: -149.259838 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -48.216 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: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -564.056611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.056611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.238103 (E_RNA) where: Base-Base interactions energy: -405.264 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.064 local terms energy: -158.909705 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -47.969 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: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -560.125306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.125306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.247759 (E_RNA) where: Base-Base interactions energy: -408.349 where: short stacking energy: -158.104 Base-Backbone interact. energy: 0.317 local terms energy: -152.216158 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -47.395 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: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -554.465340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.465340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.154851 (E_RNA) where: Base-Base interactions energy: -402.665 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.003 local terms energy: -153.148612 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -540.984001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.984001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.517367 (E_RNA) where: Base-Base interactions energy: -394.636 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.005 local terms energy: -146.875984 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -48.639 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: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -529.680367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.680367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.951260 (E_RNA) where: Base-Base interactions energy: -389.533 where: short stacking energy: -148.778 Base-Backbone interact. energy: -0.005 local terms energy: -140.413413 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -49.678 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: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -535.128526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.128526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.432053 (E_RNA) where: Base-Base interactions energy: -389.250 where: short stacking energy: -150.630 Base-Backbone interact. energy: -0.003 local terms energy: -146.178393 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -47.056 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: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -595.547437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.547437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.910606 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.008 local terms energy: -174.219067 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -51.216 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: 432 Temperature: 0.950000 Total energy: -585.652302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.652302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.814328 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -164.100 Base-Backbone interact. energy: 1.194 local terms energy: -165.567110 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -50.102 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: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -573.225540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.225540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.499824 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.009 local terms energy: -160.050467 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -50.275 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: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -571.151055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.151055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.372386 (E_RNA) where: Base-Base interactions energy: -414.944 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.021 local terms energy: -156.407286 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -51.055 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: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -575.480205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.480205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.568078 (E_RNA) where: Base-Base interactions energy: -415.888 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.000 local terms energy: -161.674989 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -555.352627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.352627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.064500 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.001 local terms energy: -146.585945 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -47.309 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: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -554.321827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.321827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.775620 (E_RNA) where: Base-Base interactions energy: -410.841 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.008 local terms energy: -143.926787 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -48.594 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: 432 Temperature: 1.250000 Total energy: -551.186410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.186410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.839757 (E_RNA) where: Base-Base interactions energy: -400.250 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.001 local terms energy: -151.588658 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -48.296 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: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -534.128271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.128271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.453320 (E_RNA) where: Base-Base interactions energy: -390.199 where: short stacking energy: -149.276 Base-Backbone interact. energy: -0.280 local terms energy: -143.974376 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -48.245 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: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -527.377991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.377991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.018890 (E_RNA) where: Base-Base interactions energy: -384.947 where: short stacking energy: -149.421 Base-Backbone interact. energy: -0.006 local terms energy: -143.066333 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -43.152 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: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -596.273733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.316597 (E_RNA) where: Base-Base interactions energy: -427.114 where: short stacking energy: -169.570 Base-Backbone interact. energy: -0.041 local terms energy: -169.161420 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -588.927969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.927969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.434850 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.169 local terms energy: -162.964044 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -571.001555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.001555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.797249 (E_RNA) where: Base-Base interactions energy: -413.325 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.002 local terms energy: -158.470382 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -569.561206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.561206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.073433 (E_RNA) where: Base-Base interactions energy: -413.739 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.002 local terms energy: -156.332511 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -47.917 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: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -566.641780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.641780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.356198 (E_RNA) where: Base-Base interactions energy: -418.187 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.001 local terms energy: -149.168436 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -552.447676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.447676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.076681 (E_RNA) where: Base-Base interactions energy: -407.697 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.003 local terms energy: -145.376819 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -49.931 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: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -555.383995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.383995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.688825 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.001 local terms energy: -143.769475 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -45.360 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: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -538.021408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.021408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.653805 (E_RNA) where: Base-Base interactions energy: -401.293 where: short stacking energy: -156.000 Base-Backbone interact. energy: -0.001 local terms energy: -137.373356 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -550.123696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.123696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.503671 (E_RNA) where: Base-Base interactions energy: -401.713 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.003 local terms energy: -148.787308 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -50.046 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: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -527.213309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.213309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.924719 (E_RNA) where: Base-Base interactions energy: -396.933 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.002 local terms energy: -130.989696 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -47.599 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: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -596.123960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.123960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.257317 (E_RNA) where: Base-Base interactions energy: -428.262 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.002 local terms energy: -167.994121 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -49.125 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: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -586.958317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.958317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201830 (E_RNA) where: Base-Base interactions energy: -424.133 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.001 local terms energy: -163.615565 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -580.659105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.659105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.716440 (E_RNA) where: Base-Base interactions energy: -419.908 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.007 local terms energy: -160.801467 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -47.516 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: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -573.398388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.398388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.645158 (E_RNA) where: Base-Base interactions energy: -423.751 where: short stacking energy: -165.443 Base-Backbone interact. energy: 1.098 local terms energy: -150.991526 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -50.517 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: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -552.221212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.221212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.872141 (E_RNA) where: Base-Base interactions energy: -401.987 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.084 local terms energy: -150.801319 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -48.580 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -556.717388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.717388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.972818 (E_RNA) where: Base-Base interactions energy: -412.399 where: short stacking energy: -156.033 Base-Backbone interact. energy: -0.239 local terms energy: -144.334568 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.954 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: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -550.781953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.781953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.981133 (E_RNA) where: Base-Base interactions energy: -404.011 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.004 local terms energy: -146.966115 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -48.475 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: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -559.611008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.611008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.054757 (E_RNA) where: Base-Base interactions energy: -404.195 where: short stacking energy: -153.243 Base-Backbone interact. energy: -0.239 local terms energy: -155.620978 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -48.306 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: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -536.045657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.045657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.763952 (E_RNA) where: Base-Base interactions energy: -385.457 where: short stacking energy: -148.232 Base-Backbone interact. energy: -0.001 local terms energy: -151.306318 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -50.062 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: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -521.202189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.202189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.032794 (E_RNA) where: Base-Base interactions energy: -398.729 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.025 local terms energy: -123.278067 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -589.807139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.807139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.349701 (E_RNA) where: Base-Base interactions energy: -425.445 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.009 local terms energy: -164.895056 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -50.942 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: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -584.838114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.838114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.085021 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.156 local terms energy: -163.222548 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -579.498304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.498304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.116889 (E_RNA) where: Base-Base interactions energy: -419.257 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.001 local terms energy: -160.858694 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -49.717 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: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -556.616294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.616294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.993599 (E_RNA) where: Base-Base interactions energy: -404.664 where: short stacking energy: -156.170 Base-Backbone interact. energy: -0.005 local terms energy: -152.324963 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -47.770 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: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -569.533600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.533600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.858549 (E_RNA) where: Base-Base interactions energy: -409.994 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.290 local terms energy: -159.574456 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -51.429 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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -549.444229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.444229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.815773 (E_RNA) where: Base-Base interactions energy: -400.829 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.125 local terms energy: -148.861218 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -558.595085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.595085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.295532 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -162.664 Base-Backbone interact. energy: 0.324 local terms energy: -147.383020 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -46.511 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: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -547.959347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.959347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.506050 (E_RNA) where: Base-Base interactions energy: -403.995 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.033 local terms energy: -144.478718 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -51.441 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: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -535.559838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.559838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.006923 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -147.478 Base-Backbone interact. energy: -0.001 local terms energy: -137.658818 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -12.230 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -520.323710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.323710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.874015 (E_RNA) where: Base-Base interactions energy: -389.002 where: short stacking energy: -145.089 Base-Backbone interact. energy: -0.007 local terms energy: -131.865900 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -44.914 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: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -588.284551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.284551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.338694 (E_RNA) where: Base-Base interactions energy: -427.601 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.001 local terms energy: -160.736529 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -50.507 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: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -581.877163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.877163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.453516 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.015 local terms energy: -157.542847 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -49.988 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: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -567.749898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.749898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.020624 (E_RNA) where: Base-Base interactions energy: -417.258 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.001 local terms energy: -150.762145 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -49.837 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: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -579.309216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.309216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.079538 (E_RNA) where: Base-Base interactions energy: -415.971 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.987 local terms energy: -163.122152 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -571.050837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.050837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.527780 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.587 local terms energy: -161.411499 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -551.151264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.151264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.140902 (E_RNA) where: Base-Base interactions energy: -403.586 where: short stacking energy: -154.813 Base-Backbone interact. energy: 1.119 local terms energy: -149.673875 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -556.671818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.671818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.114769 (E_RNA) where: Base-Base interactions energy: -402.873 where: short stacking energy: -152.904 Base-Backbone interact. energy: -0.001 local terms energy: -154.241143 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -48.129 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: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -543.698671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.698671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.236331 (E_RNA) where: Base-Base interactions energy: -394.796 where: short stacking energy: -150.607 Base-Backbone interact. energy: -0.297 local terms energy: -149.145451 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -522.467728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.467728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.127575 (E_RNA) where: Base-Base interactions energy: -380.007 where: short stacking energy: -141.870 Base-Backbone interact. energy: -0.001 local terms energy: -143.120234 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -48.197 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: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -539.145813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.145813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.927304 (E_RNA) where: Base-Base interactions energy: -401.388 where: short stacking energy: -150.964 Base-Backbone interact. energy: -0.003 local terms energy: -138.535871 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -50.066 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: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -598.845297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.845297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.468157 (E_RNA) where: Base-Base interactions energy: -431.627 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.608 local terms energy: -167.233435 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -53.396 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: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -591.966054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.966054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.210902 (E_RNA) where: Base-Base interactions energy: -427.103 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.001 local terms energy: -165.107062 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -577.443072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.443072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.967470 (E_RNA) where: Base-Base interactions energy: -417.377 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.296 local terms energy: -160.294025 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -574.900929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.900929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.412053 (E_RNA) where: Base-Base interactions energy: -415.785 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.216 local terms energy: -159.410778 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -563.413137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.413137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.800654 (E_RNA) where: Base-Base interactions energy: -410.343 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.165 local terms energy: -153.292347 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.444 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: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -557.149161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.149161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.144283 (E_RNA) where: Base-Base interactions energy: -403.201 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.002 local terms energy: -154.940958 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -547.188587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.188587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.740083 (E_RNA) where: Base-Base interactions energy: -405.236 where: short stacking energy: -154.673 Base-Backbone interact. energy: 3.602 local terms energy: -146.106111 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -47.595 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: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -529.854698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.854698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.109711 (E_RNA) where: Base-Base interactions energy: -395.284 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.059 local terms energy: -134.766822 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -47.965 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: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -519.603707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.603707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.958012 (E_RNA) where: Base-Base interactions energy: -390.026 where: short stacking energy: -146.015 Base-Backbone interact. energy: -0.002 local terms energy: -129.930352 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -46.238 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: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -526.395619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.395619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.983290 (E_RNA) where: Base-Base interactions energy: -394.875 where: short stacking energy: -149.764 Base-Backbone interact. energy: -0.002 local terms energy: -132.105601 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -49.306 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: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -591.366827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.366827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.390664 (E_RNA) where: Base-Base interactions energy: -424.823 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.000 local terms energy: -166.566956 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.024 (S_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: 438 Temperature: 0.950000 Total energy: -583.673685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.673685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.021149 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.001 local terms energy: -156.956056 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.990 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: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -574.725514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.725514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.810241 (E_RNA) where: Base-Base interactions energy: -420.272 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.002 local terms energy: -154.536773 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -51.646 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: 438 Temperature: 1.050000 Total energy: -566.760403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.760403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.176891 (E_RNA) where: Base-Base interactions energy: -412.141 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.003 local terms energy: -155.032990 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -51.548 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: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -561.684434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.340113 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.165 local terms energy: -138.633785 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -557.372569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.372569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.000127 (E_RNA) where: Base-Base interactions energy: -406.602 where: short stacking energy: -151.894 Base-Backbone interact. energy: -0.001 local terms energy: -151.397324 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -551.574855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.574855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.623766 (E_RNA) where: Base-Base interactions energy: -395.314 where: short stacking energy: -147.878 Base-Backbone interact. energy: -0.004 local terms energy: -157.306172 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -48.666 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: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -543.885248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.885248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.905112 (E_RNA) where: Base-Base interactions energy: -400.669 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.043 local terms energy: -144.192898 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -47.786 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: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -528.325531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.325531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.994071 (E_RNA) where: Base-Base interactions energy: -387.749 where: short stacking energy: -148.331 Base-Backbone interact. energy: -0.003 local terms energy: -141.474013 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.669 (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: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -516.555691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.555691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.984219 (E_RNA) where: Base-Base interactions energy: -386.780 where: short stacking energy: -146.633 Base-Backbone interact. energy: -0.043 local terms energy: -130.161483 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -45.895 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: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -604.043822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.043822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.171303 (E_RNA) where: Base-Base interactions energy: -432.041 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.002 local terms energy: -172.127856 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -50.582 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: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -591.283195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.283195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.570513 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.001 local terms energy: -169.522977 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -50.972 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: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -580.490224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.490224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.864504 (E_RNA) where: Base-Base interactions energy: -421.856 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.002 local terms energy: -159.005880 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -49.311 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: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -578.954290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.954290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.344800 (E_RNA) where: Base-Base interactions energy: -412.995 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.000 local terms energy: -166.349170 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -51.699 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: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -567.079668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.079668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.381772 (E_RNA) where: Base-Base interactions energy: -414.010 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.002 local terms energy: -153.903658 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -564.740623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.740623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.278230 (E_RNA) where: Base-Base interactions energy: -411.309 where: short stacking energy: -158.608 Base-Backbone interact. energy: -0.053 local terms energy: -153.916704 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -49.880 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: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -540.958748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.958748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.660886 (E_RNA) where: Base-Base interactions energy: -394.065 where: short stacking energy: -152.403 Base-Backbone interact. energy: -0.024 local terms energy: -147.571512 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -530.583918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.583918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.341798 (E_RNA) where: Base-Base interactions energy: -392.721 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.018 local terms energy: -138.602614 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -48.792 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: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -518.558918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.558918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.022293 (E_RNA) where: Base-Base interactions energy: -383.956 where: short stacking energy: -137.683 Base-Backbone interact. energy: -0.009 local terms energy: -135.057019 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -45.398 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: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -524.219419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.219419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.524597 (E_RNA) where: Base-Base interactions energy: -396.092 where: short stacking energy: -150.640 Base-Backbone interact. energy: -0.337 local terms energy: -128.095212 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -45.428 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: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -595.347411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.347411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.690163 (E_RNA) where: Base-Base interactions energy: -429.230 where: short stacking energy: -165.445 Base-Backbone interact. energy: -0.002 local terms energy: -166.458014 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -53.232 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -588.215801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.215801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.667513 (E_RNA) where: Base-Base interactions energy: -428.390 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.213 local terms energy: -160.064132 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.055 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: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -574.479917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.479917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.567209 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.125 local terms energy: -145.102405 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.854 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: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -571.868984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.868984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.932694 (E_RNA) where: Base-Base interactions energy: -425.618 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.003 local terms energy: -146.311766 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -49.220 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: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -575.307289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.307289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.347241 (E_RNA) where: Base-Base interactions energy: -419.841 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.001 local terms energy: -156.505900 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -47.578 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: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -558.028781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.028781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.346852 (E_RNA) where: Base-Base interactions energy: -410.480 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.007 local terms energy: -147.859365 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -48.839 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: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -549.034594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.034594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.747159 (E_RNA) where: Base-Base interactions energy: -402.116 where: short stacking energy: -154.214 Base-Backbone interact. energy: -0.001 local terms energy: -147.630150 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -527.408638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.408638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.561808 (E_RNA) where: Base-Base interactions energy: -403.342 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.004 local terms energy: -124.215938 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -45.179 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: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -537.562628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.562628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.339919 (E_RNA) where: Base-Base interactions energy: -394.585 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.043 local terms energy: -143.711863 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -543.251524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.251524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.410247 (E_RNA) where: Base-Base interactions energy: -391.882 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.003 local terms energy: -152.525190 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -600.431225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.431225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.664082 (E_RNA) where: Base-Base interactions energy: -423.059 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.005 local terms energy: -177.599592 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -50.736 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: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -586.430168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.430168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.662238 (E_RNA) where: Base-Base interactions energy: -419.797 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.025 local terms energy: -166.839649 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -51.332 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: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -578.549734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.549734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.020278 (E_RNA) where: Base-Base interactions energy: -412.113 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.631 local terms energy: -166.275517 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -51.180 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: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -561.095394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.095394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.337887 (E_RNA) where: Base-Base interactions energy: -412.691 where: short stacking energy: -162.925 Base-Backbone interact. energy: 0.702 local terms energy: -149.349498 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -46.817 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: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -565.310054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.310054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.737157 (E_RNA) where: Base-Base interactions energy: -411.466 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.001 local terms energy: -154.269690 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -558.085364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.085364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.329479 (E_RNA) where: Base-Base interactions energy: -408.577 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.003 local terms energy: -149.750210 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -552.351583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.351583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.115180 (E_RNA) where: Base-Base interactions energy: -404.652 where: short stacking energy: -149.680 Base-Backbone interact. energy: -0.008 local terms energy: -148.455833 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -47.631 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: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -534.582622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.582622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.729654 (E_RNA) where: Base-Base interactions energy: -399.373 where: short stacking energy: -153.933 Base-Backbone interact. energy: -0.004 local terms energy: -135.351939 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -47.148 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: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -527.078253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.078253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.314803 (E_RNA) where: Base-Base interactions energy: -390.617 where: short stacking energy: -152.430 Base-Backbone interact. energy: -0.847 local terms energy: -136.851148 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -48.420 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: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -538.750528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.750528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.574544 (E_RNA) where: Base-Base interactions energy: -393.944 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.007 local terms energy: -145.623116 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -599.491215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.491215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.891222 (E_RNA) where: Base-Base interactions energy: -425.597 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.001 local terms energy: -174.628082 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -586.141521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.141521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.229955 (E_RNA) where: Base-Base interactions energy: -425.462 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.133 local terms energy: -161.634636 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -576.365110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.365110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.633701 (E_RNA) where: Base-Base interactions energy: -411.739 where: short stacking energy: -155.644 Base-Backbone interact. energy: -0.050 local terms energy: -164.844839 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -47.162 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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -582.540223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.540223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.772555 (E_RNA) where: Base-Base interactions energy: -425.170 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.041 local terms energy: -157.561159 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.519 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: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -559.287421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.287421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.574941 (E_RNA) where: Base-Base interactions energy: -407.321 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.001 local terms energy: -152.252644 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -47.525 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: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -549.760583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.760583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.956746 (E_RNA) where: Base-Base interactions energy: -407.361 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.002 local terms energy: -142.594022 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -549.376053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.376053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.039353 (E_RNA) where: Base-Base interactions energy: -401.246 where: short stacking energy: -148.946 Base-Backbone interact. energy: -0.005 local terms energy: -149.021943 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -536.406013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.406013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.172415 (E_RNA) where: Base-Base interactions energy: -398.950 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.000 local terms energy: -138.222335 where: bonds (distance) C4'-P energy: -9.968 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -48.024 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: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -540.436066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.436066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.087654 (E_RNA) where: Base-Base interactions energy: -394.494 where: short stacking energy: -146.859 Base-Backbone interact. energy: -0.000 local terms energy: -146.592849 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -50.086 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: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -529.069350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.069350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.004756 (E_RNA) where: Base-Base interactions energy: -396.437 where: short stacking energy: -145.578 Base-Backbone interact. energy: -0.001 local terms energy: -133.567338 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -44.463 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: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -593.342841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.342841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.997875 (E_RNA) where: Base-Base interactions energy: -429.072 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.019 local terms energy: -164.907468 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -585.537793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.537793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.575464 (E_RNA) where: Base-Base interactions energy: -420.566 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.003 local terms energy: -165.006603 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -578.273740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.273740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.677953 (E_RNA) where: Base-Base interactions energy: -421.699 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.002 local terms energy: -156.977243 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -48.013 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: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -567.212225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.212225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.384705 (E_RNA) where: Base-Base interactions energy: -415.112 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.000 local terms energy: -152.272348 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -47.803 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: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -574.234276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.234276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.410039 (E_RNA) where: Base-Base interactions energy: -414.396 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.001 local terms energy: -160.012918 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -50.030 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: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -560.655496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.655496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.426708 (E_RNA) where: Base-Base interactions energy: -407.672 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.007 local terms energy: -153.748389 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -52.509 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: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -542.286583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.286583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.426960 (E_RNA) where: Base-Base interactions energy: -404.555 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.610 local terms energy: -137.261869 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -49.377 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: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -550.557382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.557382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.078651 (E_RNA) where: Base-Base interactions energy: -393.856 where: short stacking energy: -147.199 Base-Backbone interact. energy: -0.003 local terms energy: -157.219529 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -49.968 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: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -528.823100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.823100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.149777 (E_RNA) where: Base-Base interactions energy: -401.764 where: short stacking energy: -154.140 Base-Backbone interact. energy: -0.005 local terms energy: -127.380377 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -8.264 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -48.248 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: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -537.847396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.847396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.078559 (E_RNA) where: Base-Base interactions energy: -405.308 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.001 local terms energy: -132.769654 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -50.726 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: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -590.027143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.027143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.214696 (E_RNA) where: Base-Base interactions energy: -428.868 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.001 local terms energy: -161.346103 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.169 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: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -581.387569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.387569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.707515 (E_RNA) where: Base-Base interactions energy: -427.848 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.001 local terms energy: -153.857975 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -583.072171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.072171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.339053 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.792 local terms energy: -162.041866 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -47.815 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: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -572.253834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.253834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.437367 (E_RNA) where: Base-Base interactions energy: -416.056 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.003 local terms energy: -156.378289 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.623 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: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -564.287698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.287698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.880494 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.001 local terms energy: -147.416337 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -48.133 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: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -559.652393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.652393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.335206 (E_RNA) where: Base-Base interactions energy: -408.938 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.087 local terms energy: -153.304840 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -542.261501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.261501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.089339 (E_RNA) where: Base-Base interactions energy: -409.944 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.011 local terms energy: -133.134590 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -43.093 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: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -548.025798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.025798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.280851 (E_RNA) where: Base-Base interactions energy: -396.936 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.017 local terms energy: -151.327988 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -50.384 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: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -533.792341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.792341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.154112 (E_RNA) where: Base-Base interactions energy: -399.101 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.002 local terms energy: -135.051332 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -44.149 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: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -513.056494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.056494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.407247 (E_RNA) where: Base-Base interactions energy: -384.460 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.014 local terms energy: -128.933803 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -45.215 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: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -588.165075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.165075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.356679 (E_RNA) where: Base-Base interactions energy: -425.918 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.280 local terms energy: -162.159051 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -51.549 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: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -596.423259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.423259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.758266 (E_RNA) where: Base-Base interactions energy: -441.342 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.018 local terms energy: -155.398239 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -49.925 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: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -569.627205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.627205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.907740 (E_RNA) where: Base-Base interactions energy: -408.310 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.001 local terms energy: -161.597411 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -49.898 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: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -565.199947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.199947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.266836 (E_RNA) where: Base-Base interactions energy: -413.677 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.004 local terms energy: -152.651728 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -568.712900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.712900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.976595 (E_RNA) where: Base-Base interactions energy: -419.559 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.005 local terms energy: -149.412943 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -547.892851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.892851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.039759 (E_RNA) where: Base-Base interactions energy: -405.679 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.002 local terms energy: -143.358929 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -554.981629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.981629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.551453 (E_RNA) where: Base-Base interactions energy: -415.275 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.001 local terms energy: -140.276134 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -545.935204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.935204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.599891 (E_RNA) where: Base-Base interactions energy: -398.902 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.011 local terms energy: -147.686330 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -539.116532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.116532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.900329 (E_RNA) where: Base-Base interactions energy: -396.867 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.527 local terms energy: -142.506083 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -518.996452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.996452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.763733 (E_RNA) where: Base-Base interactions energy: -382.086 where: short stacking energy: -144.113 Base-Backbone interact. energy: -0.185 local terms energy: -137.492389 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -46.933 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: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -580.905083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.905083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.055047 (E_RNA) where: Base-Base interactions energy: -422.296 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.005 local terms energy: -158.754034 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -50.138 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -587.906885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.906885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.002712 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.001 local terms energy: -160.049748 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -47.658 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: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -587.237797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.237797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.616528 (E_RNA) where: Base-Base interactions energy: -417.458 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.002 local terms energy: -170.156980 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -576.604693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.604693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.944159 (E_RNA) where: Base-Base interactions energy: -423.463 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.005 local terms energy: -153.476505 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -49.712 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: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -562.343349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.343349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.791619 (E_RNA) where: Base-Base interactions energy: -409.957 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.005 local terms energy: -152.829592 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.694 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: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -551.928389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.928389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.302665 (E_RNA) where: Base-Base interactions energy: -403.102 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.002 local terms energy: -149.199374 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -551.100035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.100035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.332091 (E_RNA) where: Base-Base interactions energy: -411.131 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.001 local terms energy: -140.199583 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -46.941 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: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -548.324122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.324122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.481775 (E_RNA) where: Base-Base interactions energy: -414.240 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.003 local terms energy: -134.238760 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -48.779 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: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -533.663318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.663318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.474129 (E_RNA) where: Base-Base interactions energy: -402.038 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.017 local terms energy: -132.419266 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -525.081318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.081318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.968205 (E_RNA) where: Base-Base interactions energy: -373.498 where: short stacking energy: -146.859 Base-Backbone interact. energy: -0.608 local terms energy: -151.861822 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -49.421 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: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -592.134478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.134478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.312841 (E_RNA) where: Base-Base interactions energy: -420.935 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.298 local terms energy: -171.079905 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.186 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: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -591.119807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.119807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.763292 (E_RNA) where: Base-Base interactions energy: -422.097 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.001 local terms energy: -169.665879 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -576.106222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.106222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.223452 (E_RNA) where: Base-Base interactions energy: -418.062 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.290 local terms energy: -157.871764 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.444 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: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -574.412866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.412866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.872637 (E_RNA) where: Base-Base interactions energy: -419.819 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.004 local terms energy: -155.049647 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -48.026 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: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -568.044524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.044524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.906220 (E_RNA) where: Base-Base interactions energy: -422.732 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.001 local terms energy: -146.172604 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -556.872030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.872030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.289771 (E_RNA) where: Base-Base interactions energy: -401.070 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.024 local terms energy: -156.196000 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -49.602 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: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -557.440135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.440135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.027122 (E_RNA) where: Base-Base interactions energy: -396.599 where: short stacking energy: -150.495 Base-Backbone interact. energy: -0.485 local terms energy: -160.943521 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -531.527232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.527232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.132498 (E_RNA) where: Base-Base interactions energy: -396.632 where: short stacking energy: -144.957 Base-Backbone interact. energy: -0.007 local terms energy: -136.494068 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -529.882040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.882040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.278125 (E_RNA) where: Base-Base interactions energy: -388.725 where: short stacking energy: -147.283 Base-Backbone interact. energy: -0.001 local terms energy: -141.552128 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -517.927019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.927019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.167409 (E_RNA) where: Base-Base interactions energy: -384.797 where: short stacking energy: -148.499 Base-Backbone interact. energy: 0.282 local terms energy: -133.652207 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -50.303 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: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -596.983769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.983769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.336887 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.001 local terms energy: -163.913671 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -588.586527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.586527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.927799 (E_RNA) where: Base-Base interactions energy: -425.982 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.002 local terms energy: -162.943590 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -570.356007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.356007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.401739 (E_RNA) where: Base-Base interactions energy: -420.149 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.005 local terms energy: -150.247127 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -46.056 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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -573.031595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.031595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.190774 (E_RNA) where: Base-Base interactions energy: -419.342 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.002 local terms energy: -153.847120 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -557.046427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.046427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.356814 (E_RNA) where: Base-Base interactions energy: -405.676 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.339 local terms energy: -151.341637 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -50.094 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: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -562.320504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.320504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.696252 (E_RNA) where: Base-Base interactions energy: -409.678 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.122 local terms energy: -152.896441 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -48.426 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: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -561.565209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.565209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.062979 (E_RNA) where: Base-Base interactions energy: -407.213 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.000 local terms energy: -154.849355 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -51.583 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: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -513.098502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.098502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.638116 (E_RNA) where: Base-Base interactions energy: -387.048 where: short stacking energy: -142.364 Base-Backbone interact. energy: -0.004 local terms energy: -126.586307 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -46.158 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: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -532.130611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.130611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.572081 (E_RNA) where: Base-Base interactions energy: -395.198 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.021 local terms energy: -137.352253 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -47.776 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: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -527.806518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.806518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.555371 (E_RNA) where: Base-Base interactions energy: -391.643 where: short stacking energy: -149.268 Base-Backbone interact. energy: -0.001 local terms energy: -136.911402 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -48.136 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: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -590.280699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.280699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.802607 (E_RNA) where: Base-Base interactions energy: -427.530 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.028 local terms energy: -163.244504 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -585.732690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.732690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.072016 (E_RNA) where: Base-Base interactions energy: -424.627 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.004 local terms energy: -161.440563 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -578.481808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.481808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.542883 (E_RNA) where: Base-Base interactions energy: -419.543 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.006 local terms energy: -161.155926 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -572.323340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.323340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.548636 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.001 local terms energy: -147.488088 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -49.293 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: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -564.572650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.572650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.068014 (E_RNA) where: Base-Base interactions energy: -409.918 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.043 local terms energy: -155.107512 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -579.630683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.630683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.973190 (E_RNA) where: Base-Base interactions energy: -418.336 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.000 local terms energy: -161.636703 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.027 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: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -545.983410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.983410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.172176 (E_RNA) where: Base-Base interactions energy: -404.130 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.210 local terms energy: -141.832679 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -45.886 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: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -549.073217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.073217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.179798 (E_RNA) where: Base-Base interactions energy: -405.838 where: short stacking energy: -152.630 Base-Backbone interact. energy: -0.003 local terms energy: -143.339004 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -50.105 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: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -510.643018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.643018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.468222 (E_RNA) where: Base-Base interactions energy: -376.358 where: short stacking energy: -143.089 Base-Backbone interact. energy: -0.006 local terms energy: -135.104442 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -527.814415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.814415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.915114 (E_RNA) where: Base-Base interactions energy: -397.516 where: short stacking energy: -152.780 Base-Backbone interact. energy: -0.001 local terms energy: -130.398640 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -48.577 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: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -589.930460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.930460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.137019 (E_RNA) where: Base-Base interactions energy: -422.946 where: short stacking energy: -171.647 Base-Backbone interact. energy: -0.002 local terms energy: -167.188969 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -49.849 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: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -587.638564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.638564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.304771 (E_RNA) where: Base-Base interactions energy: -423.342 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.008 local terms energy: -164.954880 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -580.486112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.486112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.814014 (E_RNA) where: Base-Base interactions energy: -419.260 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.000 local terms energy: -164.021266 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -566.009821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.009821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.277838 (E_RNA) where: Base-Base interactions energy: -404.958 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.239 local terms energy: -161.081440 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -559.575104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.575104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.076598 (E_RNA) where: Base-Base interactions energy: -416.811 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.008 local terms energy: -143.257978 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.169 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: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -557.012935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.012935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.157586 (E_RNA) where: Base-Base interactions energy: -399.696 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.001 local terms energy: -157.460594 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -50.392 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: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -551.350621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.350621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.689048 (E_RNA) where: Base-Base interactions energy: -402.283 where: short stacking energy: -151.500 Base-Backbone interact. energy: -0.001 local terms energy: -149.405076 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -557.913294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.913294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.995278 (E_RNA) where: Base-Base interactions energy: -407.787 where: short stacking energy: -157.111 Base-Backbone interact. energy: -0.001 local terms energy: -150.207694 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -49.671 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: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -536.510774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.510774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.762683 (E_RNA) where: Base-Base interactions energy: -393.507 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.000 local terms energy: -143.255082 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -46.857 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: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -505.714083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.714083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.991185 (E_RNA) where: Base-Base interactions energy: -374.404 where: short stacking energy: -142.444 Base-Backbone interact. energy: -0.250 local terms energy: -131.338000 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -44.414 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: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -587.372718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.522198 (E_RNA) where: Base-Base interactions energy: -424.442 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.000 local terms energy: -163.079964 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -51.437 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: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -583.489555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.489555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.998147 (E_RNA) where: Base-Base interactions energy: -414.429 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.001 local terms energy: -169.568050 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -49.360 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: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -581.173813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.173813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.210373 (E_RNA) where: Base-Base interactions energy: -418.204 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.000 local terms energy: -163.576907 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -571.623460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.623460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.927523 (E_RNA) where: Base-Base interactions energy: -416.183 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.002 local terms energy: -155.742711 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -52.060 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: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -568.429764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.429764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.483890 (E_RNA) where: Base-Base interactions energy: -412.830 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.001 local terms energy: -155.653172 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.529 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: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -558.777887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.777887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.346616 (E_RNA) where: Base-Base interactions energy: -412.320 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.002 local terms energy: -147.024674 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -50.411 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: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -553.306471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.306471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.475427 (E_RNA) where: Base-Base interactions energy: -410.930 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.243 local terms energy: -142.302417 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -47.414 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: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -536.776106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.776106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.083498 (E_RNA) where: Base-Base interactions energy: -399.462 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.001 local terms energy: -137.620105 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -47.230 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: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -531.214705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.214705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.579503 (E_RNA) where: Base-Base interactions energy: -396.416 where: short stacking energy: -150.045 Base-Backbone interact. energy: -0.273 local terms energy: -134.889962 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -48.796 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: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -499.344824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.344824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.846463 (E_RNA) where: Base-Base interactions energy: -367.902 where: short stacking energy: -132.031 Base-Backbone interact. energy: 4.415 local terms energy: -136.358986 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -42.771 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: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -588.070593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.070593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.533794 (E_RNA) where: Base-Base interactions energy: -422.564 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.000 local terms energy: -165.968973 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -582.983774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.983774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.303247 (E_RNA) where: Base-Base interactions energy: -417.884 where: short stacking energy: -162.720 Base-Backbone interact. energy: 0.627 local terms energy: -166.046268 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -50.962 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: 452 Temperature: 1.000000 Total energy: -579.854413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.854413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.982613 (E_RNA) where: Base-Base interactions energy: -422.251 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.280 local terms energy: -157.452072 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.365 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: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -579.301468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.301468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.726121 (E_RNA) where: Base-Base interactions energy: -416.493 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.280 local terms energy: -162.953438 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.387 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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -563.078287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.078287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.925493 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.213 local terms energy: -146.251431 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -557.821484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.821484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.330180 (E_RNA) where: Base-Base interactions energy: -403.953 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.002 local terms energy: -154.375171 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -49.120 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: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -543.957580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.957580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.258485 (E_RNA) where: Base-Base interactions energy: -393.652 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.002 local terms energy: -150.605134 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -48.264 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: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -541.584905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.584905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.835955 (E_RNA) where: Base-Base interactions energy: -406.154 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.005 local terms energy: -135.677218 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -45.178 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: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -504.851157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.851157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.937921 (E_RNA) where: Base-Base interactions energy: -383.173 where: short stacking energy: -140.643 Base-Backbone interact. energy: 0.573 local terms energy: -123.337919 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -43.344 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: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -528.601285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.601285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.784193 (E_RNA) where: Base-Base interactions energy: -403.985 where: short stacking energy: -152.740 Base-Backbone interact. energy: -0.016 local terms energy: -124.783493 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -47.095 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: 453 Temperature: 0.900000 Total energy: -591.658534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.658534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.067694 (E_RNA) where: Base-Base interactions energy: -425.603 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.003 local terms energy: -166.461916 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -51.150 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: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -585.556446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.556446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.785601 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.001 local terms energy: -163.194836 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -52.431 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: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -573.663444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.663444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.787606 (E_RNA) where: Base-Base interactions energy: -422.137 where: short stacking energy: -164.951 Base-Backbone interact. energy: 0.061 local terms energy: -151.710681 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -49.070 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: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -577.059820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.059820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153636 (E_RNA) where: Base-Base interactions energy: -420.190 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.002 local terms energy: -156.962289 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -48.820 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: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -567.906650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.906650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.080450 (E_RNA) where: Base-Base interactions energy: -417.861 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.004 local terms energy: -150.215445 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -49.736 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: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -554.075534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.075534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.931316 (E_RNA) where: Base-Base interactions energy: -401.215 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.594 local terms energy: -153.122572 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -556.341844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.341844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.795857 (E_RNA) where: Base-Base interactions energy: -413.666 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.005 local terms energy: -143.125063 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -50.134 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: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -529.270942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.270942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.510419 (E_RNA) where: Base-Base interactions energy: -400.847 where: short stacking energy: -152.817 Base-Backbone interact. energy: -0.005 local terms energy: -128.658702 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -48.045 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: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -546.351114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.351114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.392730 (E_RNA) where: Base-Base interactions energy: -407.928 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.008 local terms energy: -139.456924 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -50.294 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: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -546.317336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.317336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.745821 (E_RNA) where: Base-Base interactions energy: -405.635 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.001 local terms energy: -141.109743 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -48.086 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: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -587.217336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.217336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.670725 (E_RNA) where: Base-Base interactions energy: -425.418 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.001 local terms energy: -162.251413 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -50.565 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: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -586.299580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.299580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.562496 (E_RNA) where: Base-Base interactions energy: -424.864 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.077 local terms energy: -161.621136 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.502 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: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -572.033878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.033878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.319390 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.295 local terms energy: -154.741987 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.714 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: 454 Temperature: 1.050000 Total energy: -577.447820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.447820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.562034 (E_RNA) where: Base-Base interactions energy: -419.184 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.012 local terms energy: -158.366535 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -49.973 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: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -563.579990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.579990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.765247 (E_RNA) where: Base-Base interactions energy: -410.058 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.002 local terms energy: -153.705445 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -48.502 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: 454 Temperature: 1.150000 Total energy: -571.254409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.254409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.628127 (E_RNA) where: Base-Base interactions energy: -419.243 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.008 local terms energy: -152.376697 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -557.918796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.918796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.180748 (E_RNA) where: Base-Base interactions energy: -405.023 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.003 local terms energy: -153.154627 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -51.538 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: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -538.841201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.841201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.308583 (E_RNA) where: Base-Base interactions energy: -404.821 where: short stacking energy: -151.524 Base-Backbone interact. energy: -0.001 local terms energy: -134.486548 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -47.484 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: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -544.755452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.755452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.010101 (E_RNA) where: Base-Base interactions energy: -402.257 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.003 local terms energy: -142.750288 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -536.404265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.404265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.788384 (E_RNA) where: Base-Base interactions energy: -389.671 where: short stacking energy: -143.213 Base-Backbone interact. energy: -0.001 local terms energy: -147.115647 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -49.413 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: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -596.675010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.675010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.747193 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.004 local terms energy: -166.268064 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.390 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: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -580.999007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.999007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.211390 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.001 local terms energy: -163.611065 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -47.738 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -582.663370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.663370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.742938 (E_RNA) where: Base-Base interactions energy: -428.198 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.002 local terms energy: -154.542724 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -51.585 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: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -581.871291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.871291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.145715 (E_RNA) where: Base-Base interactions energy: -426.711 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.001 local terms energy: -155.433612 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -49.567 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: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -568.103376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.103376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.411819 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -156.751 Base-Backbone interact. energy: -0.000 local terms energy: -153.157416 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -48.942 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: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -561.369648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.098398 (E_RNA) where: Base-Base interactions energy: -414.020 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.043 local terms energy: -148.035347 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -559.733757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.733757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.226924 (E_RNA) where: Base-Base interactions energy: -409.120 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.001 local terms energy: -151.106192 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -48.815 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: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -537.679636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.679636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.257830 (E_RNA) where: Base-Base interactions energy: -402.150 where: short stacking energy: -153.752 Base-Backbone interact. energy: -0.005 local terms energy: -136.102246 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -529.279295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.279295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.454327 (E_RNA) where: Base-Base interactions energy: -402.862 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.006 local terms energy: -126.586538 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -531.287123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.287123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.761271 (E_RNA) where: Base-Base interactions energy: -400.187 where: short stacking energy: -157.081 Base-Backbone interact. energy: -0.004 local terms energy: -131.570008 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -49.119 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: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -585.202083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.202083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.370375 (E_RNA) where: Base-Base interactions energy: -421.948 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.001 local terms energy: -163.421815 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -51.264 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: 456 Temperature: 0.950000 Total energy: -576.859921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.859921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.193581 (E_RNA) where: Base-Base interactions energy: -420.438 where: short stacking energy: -158.065 Base-Backbone interact. energy: -0.122 local terms energy: -156.632992 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -47.658 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: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -584.762224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.762224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.065794 (E_RNA) where: Base-Base interactions energy: -420.418 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.290 local terms energy: -164.358050 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -575.345730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.345730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.574388 (E_RNA) where: Base-Base interactions energy: -423.323 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.001 local terms energy: -152.250573 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -562.652225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.859955 (E_RNA) where: Base-Base interactions energy: -406.486 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.005 local terms energy: -156.369246 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -558.938182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.938182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.445438 (E_RNA) where: Base-Base interactions energy: -406.969 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.001 local terms energy: -152.475516 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -47.590 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: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -556.170482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.170482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.407467 (E_RNA) where: Base-Base interactions energy: -412.262 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.001 local terms energy: -144.144884 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -544.753269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.753269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.992814 (E_RNA) where: Base-Base interactions energy: -395.647 where: short stacking energy: -146.526 Base-Backbone interact. energy: 0.650 local terms energy: -149.995558 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -535.279465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.279465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.653000 (E_RNA) where: Base-Base interactions energy: -397.216 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.122 local terms energy: -138.315076 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -48.482 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: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -546.900418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.900418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.733196 (E_RNA) where: Base-Base interactions energy: -395.177 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.002 local terms energy: -152.554355 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -588.284616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.284616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.426054 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.286 local terms energy: -165.605775 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -49.240 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: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -590.115310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.115310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.355824 (E_RNA) where: Base-Base interactions energy: -427.424 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.002 local terms energy: -162.929914 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -51.130 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -566.308247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.308247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.647396 (E_RNA) where: Base-Base interactions energy: -410.459 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.399 local terms energy: -155.788808 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -562.537029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.537029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.758693 (E_RNA) where: Base-Base interactions energy: -415.205 where: short stacking energy: -159.678 Base-Backbone interact. energy: 0.130 local terms energy: -147.683377 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -49.955 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: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -567.322927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.322927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.961086 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.002 local terms energy: -161.428313 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -51.433 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: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -558.980746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.980746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.320748 (E_RNA) where: Base-Base interactions energy: -414.020 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.005 local terms energy: -145.295824 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -44.765 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: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -562.696139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.696139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.051867 (E_RNA) where: Base-Base interactions energy: -407.281 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.001 local terms energy: -155.770529 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -48.704 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: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -531.591313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.591313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.067137 (E_RNA) where: Base-Base interactions energy: -397.230 where: short stacking energy: -151.314 Base-Backbone interact. energy: -0.051 local terms energy: -134.786078 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -44.219 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: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -527.558175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.558175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.026025 (E_RNA) where: Base-Base interactions energy: -392.723 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.001 local terms energy: -135.302569 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -49.900 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: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -553.674965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.674965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.273408 (E_RNA) where: Base-Base interactions energy: -403.213 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.213 local terms energy: -150.847361 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -48.952 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: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -596.641158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.641158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.981458 (E_RNA) where: Base-Base interactions energy: -427.782 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.001 local terms energy: -169.416802 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -578.933700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.933700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.132082 (E_RNA) where: Base-Base interactions energy: -418.474 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.298 local terms energy: -160.359488 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -49.094 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: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -574.606224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.606224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.222324 (E_RNA) where: Base-Base interactions energy: -420.553 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.185 local terms energy: -154.485114 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -48.813 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: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -571.887234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.887234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.200895 (E_RNA) where: Base-Base interactions energy: -414.241 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.016 local terms energy: -157.943888 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -545.603439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.603439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.017216 (E_RNA) where: Base-Base interactions energy: -406.427 where: short stacking energy: -153.458 Base-Backbone interact. energy: -0.001 local terms energy: -139.589202 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -49.957 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: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -564.221996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.221996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.499751 (E_RNA) where: Base-Base interactions energy: -411.743 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.000 local terms energy: -152.756510 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -47.875 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: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -555.602821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.602821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.932740 (E_RNA) where: Base-Base interactions energy: -410.364 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.006 local terms energy: -147.177380 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -532.029425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.029425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.491888 (E_RNA) where: Base-Base interactions energy: -392.788 where: short stacking energy: -143.794 Base-Backbone interact. energy: -0.002 local terms energy: -139.702283 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -540.452286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.452286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.688367 (E_RNA) where: Base-Base interactions energy: -399.115 where: short stacking energy: -151.767 Base-Backbone interact. energy: -0.001 local terms energy: -141.572241 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -49.212 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: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -532.231525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.231525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.061604 (E_RNA) where: Base-Base interactions energy: -388.635 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.003 local terms energy: -144.423400 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -52.118 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: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -589.869371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.869371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.208265 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.005 local terms energy: -166.976279 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -49.940 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: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -582.904182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.904182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.128066 (E_RNA) where: Base-Base interactions energy: -430.940 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.123 local terms energy: -152.065617 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -48.958 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: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -570.616237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.616237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.965984 (E_RNA) where: Base-Base interactions energy: -421.371 where: short stacking energy: -160.555 Base-Backbone interact. energy: 2.062 local terms energy: -151.656167 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -566.443801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.443801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.786761 (E_RNA) where: Base-Base interactions energy: -415.862 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.177 local terms energy: -150.748552 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -50.298 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: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -561.278036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.278036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.536228 (E_RNA) where: Base-Base interactions energy: -417.621 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.001 local terms energy: -143.913722 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -47.732 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: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -553.257678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.257678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.673258 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.001 local terms energy: -148.639471 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -47.526 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: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -551.801840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.801840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.339567 (E_RNA) where: Base-Base interactions energy: -401.239 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.002 local terms energy: -151.452192 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.538 (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: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -543.965867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.965867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.462676 (E_RNA) where: Base-Base interactions energy: -398.672 where: short stacking energy: -151.280 Base-Backbone interact. energy: -0.002 local terms energy: -145.788462 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -534.488997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.488997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.054852 (E_RNA) where: Base-Base interactions energy: -389.716 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.007 local terms energy: -146.916881 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -534.876459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.876459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.230060 (E_RNA) where: Base-Base interactions energy: -399.969 where: short stacking energy: -151.098 Base-Backbone interact. energy: -0.000 local terms energy: -135.260322 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -588.844969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.844969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.412748 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.622 local terms energy: -168.692096 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -50.722 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: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -585.935003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.935003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.355408 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.001 local terms energy: -162.133157 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -580.259922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.259922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.504803 (E_RNA) where: Base-Base interactions energy: -417.754 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.004 local terms energy: -162.746915 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -49.750 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: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -561.483072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.483072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.069299 (E_RNA) where: Base-Base interactions energy: -408.019 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.577 local terms energy: -153.473346 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -45.128 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: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -582.854815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.854815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.173057 (E_RNA) where: Base-Base interactions energy: -426.908 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.043 local terms energy: -156.222187 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -562.177816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.177816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.539096 (E_RNA) where: Base-Base interactions energy: -411.812 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.001 local terms energy: -150.726044 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -50.902 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: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -555.982100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.982100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.633334 (E_RNA) where: Base-Base interactions energy: -403.395 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.001 local terms energy: -153.539774 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -536.710254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.710254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.047109 (E_RNA) where: Base-Base interactions energy: -399.344 where: short stacking energy: -148.702 Base-Backbone interact. energy: -1.184 local terms energy: -136.519796 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -49.657 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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -529.950490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.950490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.632613 (E_RNA) where: Base-Base interactions energy: -393.357 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.001 local terms energy: -137.273902 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -538.870261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.870261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.257972 (E_RNA) where: Base-Base interactions energy: -391.861 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.001 local terms energy: -148.559099 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -590.138973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.138973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.885808 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.204 local terms energy: -165.825411 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -51.421 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: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -590.808865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.808865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.108834 (E_RNA) where: Base-Base interactions energy: -426.161 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.281 local terms energy: -164.667049 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -49.678 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: 461 Temperature: 1.000000 Total energy: -575.236587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.236587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.407712 (E_RNA) where: Base-Base interactions energy: -420.419 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.044 local terms energy: -157.417517 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -560.148307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.148307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.917377 (E_RNA) where: Base-Base interactions energy: -414.950 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.049 local terms energy: -145.918802 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -569.868474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.868474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.438205 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.034 local terms energy: -151.491791 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -48.976 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: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -548.947173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.947173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.737746 (E_RNA) where: Base-Base interactions energy: -395.033 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.122 local terms energy: -154.582510 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -45.341 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: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -545.303368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.303368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.153081 (E_RNA) where: Base-Base interactions energy: -406.497 where: short stacking energy: -155.223 Base-Backbone interact. energy: -0.005 local terms energy: -139.651045 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -541.937412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.937412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.316438 (E_RNA) where: Base-Base interactions energy: -405.888 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.004 local terms energy: -136.424401 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -48.546 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: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -527.891496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.891496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.808593 (E_RNA) where: Base-Base interactions energy: -379.239 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.001 local terms energy: -149.568421 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.982 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: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -532.581984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.581984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.497737 (E_RNA) where: Base-Base interactions energy: -379.482 where: short stacking energy: -135.614 Base-Backbone interact. energy: -0.001 local terms energy: -157.216712 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -584.707836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.707836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.894228 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.000 local terms energy: -164.899119 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -589.651643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.651643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.669295 (E_RNA) where: Base-Base interactions energy: -430.861 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.575 local terms energy: -158.233471 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -52.210 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: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -571.907847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.907847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.532721 (E_RNA) where: Base-Base interactions energy: -412.768 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.055 local terms energy: -159.709902 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.615 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: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -572.607268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.607268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.872113 (E_RNA) where: Base-Base interactions energy: -413.180 where: short stacking energy: -153.943 Base-Backbone interact. energy: -0.003 local terms energy: -159.688903 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -47.094 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: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -563.484872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.484872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.911632 (E_RNA) where: Base-Base interactions energy: -408.264 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.002 local terms energy: -155.646038 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -558.846348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.846348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.187691 (E_RNA) where: Base-Base interactions energy: -416.294 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.250 local terms energy: -142.644166 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -50.060 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: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -545.874454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.874454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.373414 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.039 local terms energy: -144.301143 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -535.298673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.298673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.980564 (E_RNA) where: Base-Base interactions energy: -391.524 where: short stacking energy: -149.431 Base-Backbone interact. energy: -0.157 local terms energy: -144.299277 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -528.036127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.036127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.400808 (E_RNA) where: Base-Base interactions energy: -389.254 where: short stacking energy: -143.620 Base-Backbone interact. energy: -0.221 local terms energy: -139.154896 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -517.196747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.196747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.386829 (E_RNA) where: Base-Base interactions energy: -377.230 where: short stacking energy: -142.034 Base-Backbone interact. energy: -0.003 local terms energy: -141.153803 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -48.760 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: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -583.637463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.637463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.824999 (E_RNA) where: Base-Base interactions energy: -419.856 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.002 local terms energy: -163.966761 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.193 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: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -589.970970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.970970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.030492 (E_RNA) where: Base-Base interactions energy: -421.670 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.002 local terms energy: -169.687768 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -578.285955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.285955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.481897 (E_RNA) where: Base-Base interactions energy: -419.957 where: short stacking energy: -164.732 Base-Backbone interact. energy: 0.180 local terms energy: -158.704191 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.605 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: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -570.343950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.343950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.435903 (E_RNA) where: Base-Base interactions energy: -414.830 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.280 local terms energy: -155.326478 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -50.673 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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -565.319291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.319291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.492842 (E_RNA) where: Base-Base interactions energy: -416.725 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.002 local terms energy: -148.766712 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -50.888 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: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -555.254066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.254066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.753155 (E_RNA) where: Base-Base interactions energy: -408.733 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.003 local terms energy: -147.017670 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -48.547 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: 463 Temperature: 1.200000 Total energy: -545.265328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.265328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.539604 (E_RNA) where: Base-Base interactions energy: -404.662 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.044 local terms energy: -140.841624 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -529.813880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.813880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.491844 (E_RNA) where: Base-Base interactions energy: -397.812 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.010 local terms energy: -132.669783 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -45.418 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: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -529.899404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.899404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.139535 (E_RNA) where: Base-Base interactions energy: -390.978 where: short stacking energy: -143.429 Base-Backbone interact. energy: -0.002 local terms energy: -139.764133 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -523.718658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.718658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.573821 (E_RNA) where: Base-Base interactions energy: -384.708 where: short stacking energy: -152.432 Base-Backbone interact. energy: -0.002 local terms energy: -139.863206 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -47.788 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: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -593.861023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.861023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.099764 (E_RNA) where: Base-Base interactions energy: -431.361 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.122 local terms energy: -162.616082 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -51.810 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: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -578.501789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.501789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.617949 (E_RNA) where: Base-Base interactions energy: -418.073 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.010 local terms energy: -160.535529 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -577.189124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.189124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.407987 (E_RNA) where: Base-Base interactions energy: -424.706 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.008 local terms energy: -152.694891 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -49.654 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: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -569.883257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.883257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.278687 (E_RNA) where: Base-Base interactions energy: -413.274 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.005 local terms energy: -156.999808 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.065 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -562.059446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.059446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.507065 (E_RNA) where: Base-Base interactions energy: -409.303 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.002 local terms energy: -153.202366 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -49.282 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: 464 Temperature: 1.150000 Total energy: -563.328047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.328047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.233160 (E_RNA) where: Base-Base interactions energy: -404.698 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.001 local terms energy: -159.534052 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -50.315 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: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -553.192932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.192932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.355813 (E_RNA) where: Base-Base interactions energy: -394.052 where: short stacking energy: -148.209 Base-Backbone interact. energy: -0.000 local terms energy: -159.663152 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.163 (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: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -533.801511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.801511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.539808 (E_RNA) where: Base-Base interactions energy: -401.637 where: short stacking energy: -153.742 Base-Backbone interact. energy: -0.009 local terms energy: -132.893868 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -531.847553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.847553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.186594 (E_RNA) where: Base-Base interactions energy: -389.437 where: short stacking energy: -151.980 Base-Backbone interact. energy: -0.003 local terms energy: -142.747150 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -49.224 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: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -525.529958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.529958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.907209 (E_RNA) where: Base-Base interactions energy: -387.619 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.001 local terms energy: -140.567723 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -597.661587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.661587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.739807 (E_RNA) where: Base-Base interactions energy: -429.209 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.000 local terms energy: -168.530510 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -51.748 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: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -582.267220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.267220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.590543 (E_RNA) where: Base-Base interactions energy: -429.163 where: short stacking energy: -167.869 Base-Backbone interact. energy: -0.010 local terms energy: -153.417332 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -48.512 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: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -571.616882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.616882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.732531 (E_RNA) where: Base-Base interactions energy: -419.926 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.001 local terms energy: -151.805801 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -48.813 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: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -567.613433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.613433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.732129 (E_RNA) where: Base-Base interactions energy: -415.923 where: short stacking energy: -159.110 Base-Backbone interact. energy: -0.003 local terms energy: -151.806518 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -46.103 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: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -572.406532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.406532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.840470 (E_RNA) where: Base-Base interactions energy: -418.379 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.001 local terms energy: -154.460527 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -554.945982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.945982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.999241 (E_RNA) where: Base-Base interactions energy: -400.811 where: short stacking energy: -152.793 Base-Backbone interact. energy: -0.004 local terms energy: -154.184225 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -47.191 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: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -553.691140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.691140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.495619 (E_RNA) where: Base-Base interactions energy: -403.984 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.238 local terms energy: -150.273443 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -48.318 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: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -541.765984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.765984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.827651 (E_RNA) where: Base-Base interactions energy: -409.183 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.016 local terms energy: -132.628494 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -49.036 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: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -524.373186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.373186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.535932 (E_RNA) where: Base-Base interactions energy: -398.980 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.004 local terms energy: -126.552465 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -523.755394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.755394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.108047 (E_RNA) where: Base-Base interactions energy: -389.542 where: short stacking energy: -151.170 Base-Backbone interact. energy: -1.143 local terms energy: -134.422568 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -45.389 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: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -593.749039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.749039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.836784 (E_RNA) where: Base-Base interactions energy: -430.488 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.000 local terms energy: -163.348344 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.366 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: 466 Temperature: 0.950000 Total energy: -588.052932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.052932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.236890 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.001 local terms energy: -162.745803 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.184 (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: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -573.114563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.114563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.282991 (E_RNA) where: Base-Base interactions energy: -417.381 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.003 local terms energy: -155.899294 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -565.351286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.351286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.927487 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.001 local terms energy: -154.332522 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -49.435 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: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -554.360742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.360742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.661310 (E_RNA) where: Base-Base interactions energy: -409.365 where: short stacking energy: -156.460 Base-Backbone interact. energy: -0.157 local terms energy: -145.139967 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -46.914 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: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -549.148701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.148701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.216547 (E_RNA) where: Base-Base interactions energy: -409.298 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.280 local terms energy: -139.637648 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -49.851 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: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -553.114328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.114328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.243531 (E_RNA) where: Base-Base interactions energy: -398.980 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.004 local terms energy: -154.260132 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -545.751149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.751149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.078162 (E_RNA) where: Base-Base interactions energy: -398.433 where: short stacking energy: -147.808 Base-Backbone interact. energy: -0.027 local terms energy: -147.617798 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -46.764 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: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -527.177081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.177081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.740157 (E_RNA) where: Base-Base interactions energy: -398.688 where: short stacking energy: -149.208 Base-Backbone interact. energy: -0.009 local terms energy: -129.043910 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -520.260384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.260384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.629690 (E_RNA) where: Base-Base interactions energy: -382.213 where: short stacking energy: -142.916 Base-Backbone interact. energy: -0.003 local terms energy: -138.414077 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -47.547 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: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -597.543345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.543345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.022548 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -167.169 Base-Backbone interact. energy: -0.002 local terms energy: -170.166728 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -588.048220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.048220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.631401 (E_RNA) where: Base-Base interactions energy: -423.583 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.000 local terms energy: -165.047470 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -51.105 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: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -587.327165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.327165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.585541 (E_RNA) where: Base-Base interactions energy: -422.328 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.001 local terms energy: -165.256982 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.659 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: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -565.607388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.607388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.918584 (E_RNA) where: Base-Base interactions energy: -405.795 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.023 local terms energy: -160.100847 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -49.275 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: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -570.186536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.186536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.441731 (E_RNA) where: Base-Base interactions energy: -409.104 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.001 local terms energy: -161.336969 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -50.457 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: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -556.660561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.660561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.198758 (E_RNA) where: Base-Base interactions energy: -403.302 where: short stacking energy: -154.998 Base-Backbone interact. energy: -0.000 local terms energy: -153.896886 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -48.705 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: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -559.615334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.615334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.446881 (E_RNA) where: Base-Base interactions energy: -407.527 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.197 local terms energy: -152.722053 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -50.893 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: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -547.303555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.303555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.517997 (E_RNA) where: Base-Base interactions energy: -398.827 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.122 local terms energy: -148.568581 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -47.313 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: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -527.467157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.467157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.564474 (E_RNA) where: Base-Base interactions energy: -391.690 where: short stacking energy: -148.728 Base-Backbone interact. energy: -0.001 local terms energy: -136.872824 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -528.719514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.719514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.208455 (E_RNA) where: Base-Base interactions energy: -381.512 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.001 local terms energy: -147.696113 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -46.388 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: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -585.315862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.315862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.511445 (E_RNA) where: Base-Base interactions energy: -419.619 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.042 local terms energy: -165.850719 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -583.447471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.447471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.717043 (E_RNA) where: Base-Base interactions energy: -420.167 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.002 local terms energy: -163.579696 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -575.780737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.780737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.492711 (E_RNA) where: Base-Base interactions energy: -413.349 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.006 local terms energy: -163.439850 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -573.838669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.838669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.310828 (E_RNA) where: Base-Base interactions energy: -407.822 where: short stacking energy: -160.466 Base-Backbone interact. energy: -0.000 local terms energy: -166.488022 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -50.999 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: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -564.103808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.103808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.870407 (E_RNA) where: Base-Base interactions energy: -406.596 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.007 local terms energy: -158.267305 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.285 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: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -556.452836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.452836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.738467 (E_RNA) where: Base-Base interactions energy: -404.360 where: short stacking energy: -154.579 Base-Backbone interact. energy: -0.045 local terms energy: -152.332978 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -50.865 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: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -553.131633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.131633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.395100 (E_RNA) where: Base-Base interactions energy: -407.008 where: short stacking energy: -149.011 Base-Backbone interact. energy: -0.011 local terms energy: -146.486652 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -544.003102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.003102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.437559 (E_RNA) where: Base-Base interactions energy: -402.572 where: short stacking energy: -154.005 Base-Backbone interact. energy: -0.168 local terms energy: -141.697362 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -47.529 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: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -536.224072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.224072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.528024 (E_RNA) where: Base-Base interactions energy: -405.611 where: short stacking energy: -155.429 Base-Backbone interact. energy: -0.010 local terms energy: -130.907496 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -47.019 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: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -526.613856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.613856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.322260 (E_RNA) where: Base-Base interactions energy: -376.418 where: short stacking energy: -147.184 Base-Backbone interact. energy: 0.335 local terms energy: -151.239209 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -46.346 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: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -581.710493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.710493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.860520 (E_RNA) where: Base-Base interactions energy: -431.373 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.002 local terms energy: -150.486019 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -49.899 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: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -591.371172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.371172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.600674 (E_RNA) where: Base-Base interactions energy: -435.793 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.002 local terms energy: -157.784839 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -575.895708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.895708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.161378 (E_RNA) where: Base-Base interactions energy: -422.345 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.176 local terms energy: -153.904116 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -574.977187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.977187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.323483 (E_RNA) where: Base-Base interactions energy: -412.293 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.125 local terms energy: -162.906031 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -50.072 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: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -576.635694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.635694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.978833 (E_RNA) where: Base-Base interactions energy: -427.641 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.002 local terms energy: -149.335690 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -50.759 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: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -552.504932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.504932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.965316 (E_RNA) where: Base-Base interactions energy: -402.783 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.128 local terms energy: -150.053585 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -49.436 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: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -553.221572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.221572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.658758 (E_RNA) where: Base-Base interactions energy: -407.435 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.002 local terms energy: -146.222108 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -47.732 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: 469 Temperature: 1.250000 Total energy: -552.289009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.289009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.695852 (E_RNA) where: Base-Base interactions energy: -402.551 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.001 local terms energy: -150.143803 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -50.384 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: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -520.135940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.135940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.800362 (E_RNA) where: Base-Base interactions energy: -377.527 where: short stacking energy: -136.592 Base-Backbone interact. energy: -0.037 local terms energy: -143.236065 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -45.429 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: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -523.908535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.908535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.144396 (E_RNA) where: Base-Base interactions energy: -397.337 where: short stacking energy: -142.500 Base-Backbone interact. energy: -0.280 local terms energy: -127.224468 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.236 (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: 470 Temperature: 0.900000 Total energy: -596.649371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.649371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.950108 (E_RNA) where: Base-Base interactions energy: -430.115 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.002 local terms energy: -167.035250 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -594.318803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.318803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.667439 (E_RNA) where: Base-Base interactions energy: -427.281 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.003 local terms energy: -167.383520 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -50.632 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: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -573.974994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.974994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.687143 (E_RNA) where: Base-Base interactions energy: -421.935 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.011 local terms energy: -152.741245 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -569.971294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.971294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.180320 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.003 local terms energy: -151.594762 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.397 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: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -559.475930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.475930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.686074 (E_RNA) where: Base-Base interactions energy: -408.603 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.124 local terms energy: -150.959483 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -563.794377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.794377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.341063 (E_RNA) where: Base-Base interactions energy: -412.161 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.280 local terms energy: -151.899706 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.172 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: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -559.734102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.734102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.812596 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.009 local terms energy: -148.178374 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -48.383 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: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -542.035542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.035542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.586202 (E_RNA) where: Base-Base interactions energy: -393.050 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.001 local terms energy: -149.535583 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -524.617511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.617511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.960436 (E_RNA) where: Base-Base interactions energy: -389.745 where: short stacking energy: -147.547 Base-Backbone interact. energy: -0.241 local terms energy: -135.203009 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -520.624502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.624502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.981847 (E_RNA) where: Base-Base interactions energy: -391.225 where: short stacking energy: -146.390 Base-Backbone interact. energy: -0.052 local terms energy: -129.704442 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -48.141 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: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -595.777043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.777043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.057146 (E_RNA) where: Base-Base interactions energy: -427.323 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.002 local terms energy: -168.890495 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -582.892533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.892533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.311897 (E_RNA) where: Base-Base interactions energy: -426.735 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.003 local terms energy: -156.573973 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -24.039 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: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -570.633132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.633132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.869680 (E_RNA) where: Base-Base interactions energy: -418.463 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.004 local terms energy: -152.402523 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -49.403 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: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -568.771178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.771178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.080885 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.324 local terms energy: -156.937834 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -565.958205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.958205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.669999 (E_RNA) where: Base-Base interactions energy: -413.011 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.001 local terms energy: -153.657166 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -562.134881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.134881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.388387 (E_RNA) where: Base-Base interactions energy: -415.533 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.009 local terms energy: -146.846630 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -545.027876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.027876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.350940 (E_RNA) where: Base-Base interactions energy: -396.241 where: short stacking energy: -149.428 Base-Backbone interact. energy: -0.177 local terms energy: -149.708842 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -532.688903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.688903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.976198 (E_RNA) where: Base-Base interactions energy: -392.043 where: short stacking energy: -143.975 Base-Backbone interact. energy: -0.004 local terms energy: -140.928815 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -50.577 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: 471 Temperature: 1.300000 Total energy: -534.389834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.389834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.156547 (E_RNA) where: Base-Base interactions energy: -398.357 where: short stacking energy: -152.793 Base-Backbone interact. energy: -0.126 local terms energy: -136.673919 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -49.700 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: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -534.283389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.283389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.750936 (E_RNA) where: Base-Base interactions energy: -393.258 where: short stacking energy: -152.201 Base-Backbone interact. energy: -0.186 local terms energy: -141.306779 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -49.829 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: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -597.052306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.052306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.204648 (E_RNA) where: Base-Base interactions energy: -428.253 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.005 local terms energy: -168.946714 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -587.776208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.776208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.099454 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.004 local terms energy: -155.557410 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -50.644 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: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -575.006037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.006037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.308877 (E_RNA) where: Base-Base interactions energy: -415.372 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.012 local terms energy: -160.342690 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -574.999453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.999453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345173 (E_RNA) where: Base-Base interactions energy: -420.305 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.011 local terms energy: -155.028738 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -51.225 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: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -570.427656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.427656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.669499 (E_RNA) where: Base-Base interactions energy: -412.965 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.001 local terms energy: -157.703379 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -48.577 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: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -560.814618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.814618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.504153 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.000 local terms energy: -160.070907 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -560.310306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.310306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.639149 (E_RNA) where: Base-Base interactions energy: -401.615 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.216 local terms energy: -159.803205 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -545.050934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.050934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.661412 (E_RNA) where: Base-Base interactions energy: -403.502 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.602 local terms energy: -141.556975 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -47.003 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: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -520.541509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.541509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.068410 (E_RNA) where: Base-Base interactions energy: -380.907 where: short stacking energy: -143.331 Base-Backbone interact. energy: -0.020 local terms energy: -140.417737 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -522.599438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.599438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.556996 (E_RNA) where: Base-Base interactions energy: -374.767 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.290 local terms energy: -148.499805 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -598.661804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.661804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.895082 (E_RNA) where: Base-Base interactions energy: -429.281 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.002 local terms energy: -169.612295 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -51.590 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -581.149918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.149918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.330325 (E_RNA) where: Base-Base interactions energy: -420.008 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.002 local terms energy: -162.845484 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -577.525064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.525064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.882212 (E_RNA) where: Base-Base interactions energy: -427.320 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.043 local terms energy: -150.518723 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -48.905 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: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -575.099840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.099840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.541876 (E_RNA) where: Base-Base interactions energy: -416.648 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.001 local terms energy: -158.892959 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -51.194 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: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -566.571141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.571141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.716422 (E_RNA) where: Base-Base interactions energy: -411.983 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.001 local terms energy: -154.731794 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -51.841 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: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -562.516720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.516720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.791524 (E_RNA) where: Base-Base interactions energy: -412.095 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.004 local terms energy: -150.692494 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -551.234886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.234886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.620528 (E_RNA) where: Base-Base interactions energy: -411.072 where: short stacking energy: -156.480 Base-Backbone interact. energy: -0.152 local terms energy: -140.396733 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -48.005 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: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -544.440766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.440766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.115118 (E_RNA) where: Base-Base interactions energy: -404.885 where: short stacking energy: -150.789 Base-Backbone interact. energy: -0.588 local terms energy: -139.642025 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -536.799978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.799978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.071191 (E_RNA) where: Base-Base interactions energy: -396.403 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.366 local terms energy: -140.621802 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -518.508920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.508920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.074010 (E_RNA) where: Base-Base interactions energy: -388.977 where: short stacking energy: -145.206 Base-Backbone interact. energy: -0.013 local terms energy: -130.084730 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -598.643207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.643207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.881829 (E_RNA) where: Base-Base interactions energy: -430.974 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.046 local terms energy: -167.862344 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.609 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: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -579.444615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.444615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.569138 (E_RNA) where: Base-Base interactions energy: -422.119 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.004 local terms energy: -157.690187 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -584.350368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.350368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.588877 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.000 local terms energy: -157.911737 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -49.083 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: 474 Temperature: 1.050000 Total energy: -571.444859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.444859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.028965 (E_RNA) where: Base-Base interactions energy: -407.978 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.296 local terms energy: -163.754459 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -50.395 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: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -568.648389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.648389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.141781 (E_RNA) where: Base-Base interactions energy: -413.289 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.002 local terms energy: -155.850853 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -563.455837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.455837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.611399 (E_RNA) where: Base-Base interactions energy: -409.137 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.001 local terms energy: -154.473266 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -50.640 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: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -547.936142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.936142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.781484 (E_RNA) where: Base-Base interactions energy: -402.544 where: short stacking energy: -158.507 Base-Backbone interact. energy: -0.128 local terms energy: -146.261308 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -549.744483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.744483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.043585 (E_RNA) where: Base-Base interactions energy: -404.857 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.011 local terms energy: -145.175449 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -48.186 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: 474 Temperature: 1.300000 Total energy: -538.012040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.012040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.152645 (E_RNA) where: Base-Base interactions energy: -403.281 where: short stacking energy: -154.478 Base-Backbone interact. energy: 1.547 local terms energy: -136.418550 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -50.897 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: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -530.664335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.664335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.714065 (E_RNA) where: Base-Base interactions energy: -394.415 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.015 local terms energy: -137.283832 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -48.580 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: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -594.352448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.352448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.748879 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.001 local terms energy: -169.587680 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -52.011 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: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -587.660475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.660475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.125905 (E_RNA) where: Base-Base interactions energy: -423.169 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.004 local terms energy: -165.802057 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -53.324 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -579.133314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.133314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.311979 (E_RNA) where: Base-Base interactions energy: -419.149 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.003 local terms energy: -160.160082 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -47.894 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: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -566.224614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.224614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.532023 (E_RNA) where: Base-Base interactions energy: -409.859 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.008 local terms energy: -156.762801 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -576.680417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.680417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.908316 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.004 local terms energy: -160.191172 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -52.194 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: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -564.164694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.164694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.840145 (E_RNA) where: Base-Base interactions energy: -411.587 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.003 local terms energy: -153.367602 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -547.199325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.199325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.725271 (E_RNA) where: Base-Base interactions energy: -398.159 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.294 local terms energy: -149.272442 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -544.755881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.755881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.080249 (E_RNA) where: Base-Base interactions energy: -401.883 where: short stacking energy: -148.879 Base-Backbone interact. energy: -0.005 local terms energy: -143.192285 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -50.415 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: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -535.709297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.709297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.813230 (E_RNA) where: Base-Base interactions energy: -393.462 where: short stacking energy: -149.151 Base-Backbone interact. energy: -0.280 local terms energy: -142.071719 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -44.738 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: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -533.715538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.715538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.979077 (E_RNA) where: Base-Base interactions energy: -391.160 where: short stacking energy: -143.598 Base-Backbone interact. energy: 1.029 local terms energy: -143.847631 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -49.084 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: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -584.683524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.683524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.844363 (E_RNA) where: Base-Base interactions energy: -421.252 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.012 local terms energy: -164.979613 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -584.145272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.145272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.741835 (E_RNA) where: Base-Base interactions energy: -428.227 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.007 local terms energy: -156.508015 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -589.757798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.757798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.968800 (E_RNA) where: Base-Base interactions energy: -423.954 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.002 local terms energy: -166.013206 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -565.819203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.819203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.196419 (E_RNA) where: Base-Base interactions energy: -408.715 where: short stacking energy: -154.713 Base-Backbone interact. energy: -0.041 local terms energy: -157.440234 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -48.496 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: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -567.916794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.916794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.342847 (E_RNA) where: Base-Base interactions energy: -411.059 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.002 local terms energy: -157.282702 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -48.746 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: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -550.796878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.796878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.642120 (E_RNA) where: Base-Base interactions energy: -408.304 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.002 local terms energy: -143.335857 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -47.918 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: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -541.566841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.566841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.916569 (E_RNA) where: Base-Base interactions energy: -398.807 where: short stacking energy: -152.129 Base-Backbone interact. energy: -0.011 local terms energy: -143.098845 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -542.131238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.131238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.305443 (E_RNA) where: Base-Base interactions energy: -411.366 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.002 local terms energy: -130.938159 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -48.765 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: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -541.441865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.441865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.747186 (E_RNA) where: Base-Base interactions energy: -393.696 where: short stacking energy: -144.714 Base-Backbone interact. energy: -0.006 local terms energy: -148.045792 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -50.626 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: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -510.289797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.289797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.955765 (E_RNA) where: Base-Base interactions energy: -377.589 where: short stacking energy: -137.728 Base-Backbone interact. energy: -0.013 local terms energy: -133.354226 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -47.141 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: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -599.711265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.711265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.890262 (E_RNA) where: Base-Base interactions energy: -429.394 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.002 local terms energy: -170.928234 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -591.877879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.877879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.125992 (E_RNA) where: Base-Base interactions energy: -431.550 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.001 local terms energy: -160.574766 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.423 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: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -586.963831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.963831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.001563 (E_RNA) where: Base-Base interactions energy: -430.814 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.000 local terms energy: -156.514627 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -581.798988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.798988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.557295 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.000 local terms energy: -160.906267 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -559.154521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.154521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.801725 (E_RNA) where: Base-Base interactions energy: -408.807 where: short stacking energy: -149.538 Base-Backbone interact. energy: -0.124 local terms energy: -150.870776 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -558.943077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.943077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.197828 (E_RNA) where: Base-Base interactions energy: -413.146 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.172 local terms energy: -145.879134 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -48.380 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: 477 Temperature: 1.200000 Total energy: -543.552621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.552621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.914041 (E_RNA) where: Base-Base interactions energy: -406.917 where: short stacking energy: -148.991 Base-Backbone interact. energy: -0.016 local terms energy: -136.981083 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -49.075 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: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -548.778174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.778174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.190518 (E_RNA) where: Base-Base interactions energy: -399.340 where: short stacking energy: -154.830 Base-Backbone interact. energy: -0.031 local terms energy: -149.819365 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -533.053093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.053093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.495441 (E_RNA) where: Base-Base interactions energy: -393.327 where: short stacking energy: -154.941 Base-Backbone interact. energy: -0.002 local terms energy: -140.166408 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -49.075 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: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -502.312777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.312777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.985435 (E_RNA) where: Base-Base interactions energy: -379.174 where: short stacking energy: -143.101 Base-Backbone interact. energy: 0.029 local terms energy: -123.840065 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -42.609 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: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -600.053641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.053641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.341057 (E_RNA) where: Base-Base interactions energy: -428.915 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.001 local terms energy: -171.424455 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -585.981705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.981705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.508171 (E_RNA) where: Base-Base interactions energy: -421.716 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.002 local terms energy: -164.789953 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -583.238775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.238775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.512045 (E_RNA) where: Base-Base interactions energy: -422.449 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.001 local terms energy: -161.062634 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.191 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: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -577.002525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.002525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.445097 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.003 local terms energy: -158.993436 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -563.127607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.127607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.413233 (E_RNA) where: Base-Base interactions energy: -406.282 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.005 local terms energy: -157.125759 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -50.658 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: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -568.621957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.621957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.896132 (E_RNA) where: Base-Base interactions energy: -405.379 where: short stacking energy: -150.592 Base-Backbone interact. energy: -0.001 local terms energy: -163.516744 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -51.522 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: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -545.491110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.491110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.007481 (E_RNA) where: Base-Base interactions energy: -409.045 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.003 local terms energy: -136.959770 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -541.491898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.491898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.478970 (E_RNA) where: Base-Base interactions energy: -389.126 where: short stacking energy: -145.007 Base-Backbone interact. energy: -0.010 local terms energy: -153.343679 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -510.865001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.865001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.889371 (E_RNA) where: Base-Base interactions energy: -383.243 where: short stacking energy: -147.027 Base-Backbone interact. energy: -0.290 local terms energy: -128.356151 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -44.389 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: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -532.402569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.402569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.772474 (E_RNA) where: Base-Base interactions energy: -394.160 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.002 local terms energy: -138.610311 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -47.219 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: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -591.861074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.861074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.143718 (E_RNA) where: Base-Base interactions energy: -427.818 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.005 local terms energy: -164.320496 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -52.104 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: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -587.669829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.669829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.768830 (E_RNA) where: Base-Base interactions energy: -431.532 where: short stacking energy: -170.058 Base-Backbone interact. energy: -0.005 local terms energy: -157.485962 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -578.685531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.685531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.737417 (E_RNA) where: Base-Base interactions energy: -417.671 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.045 local terms energy: -161.021465 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -49.547 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: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -576.484130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.484130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.525435 (E_RNA) where: Base-Base interactions energy: -422.290 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.006 local terms energy: -154.229896 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -46.482 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: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -572.786313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.786313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.966263 (E_RNA) where: Base-Base interactions energy: -413.925 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.002 local terms energy: -159.039376 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -51.318 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: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -553.182184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.182184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.392151 (E_RNA) where: Base-Base interactions energy: -403.892 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.003 local terms energy: -149.868630 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -552.582450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.582450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.353399 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -156.307 Base-Backbone interact. energy: 1.034 local terms energy: -153.810697 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -51.554 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: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -541.183232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.183232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.461498 (E_RNA) where: Base-Base interactions energy: -399.062 where: short stacking energy: -152.195 Base-Backbone interact. energy: -0.166 local terms energy: -142.232957 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -47.126 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: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -510.189985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.189985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.787177 (E_RNA) where: Base-Base interactions energy: -370.962 where: short stacking energy: -134.095 Base-Backbone interact. energy: 0.108 local terms energy: -139.933961 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -535.385032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.385032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.730169 (E_RNA) where: Base-Base interactions energy: -395.572 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.002 local terms energy: -140.156240 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -47.859 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: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -586.982394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.982394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.308457 (E_RNA) where: Base-Base interactions energy: -425.718 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.001 local terms energy: -162.148563 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -587.790218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.790218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.132332 (E_RNA) where: Base-Base interactions energy: -424.388 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.001 local terms energy: -163.743967 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -51.074 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: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -580.704337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.704337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.876500 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.041 local terms energy: -153.984619 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -50.398 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: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -572.071607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.071607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.254587 (E_RNA) where: Base-Base interactions energy: -420.307 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.037 local terms energy: -153.337489 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -563.669624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.669624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.115016 (E_RNA) where: Base-Base interactions energy: -411.244 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.009 local terms energy: -152.862002 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -47.632 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: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -576.030324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.030324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.234689 (E_RNA) where: Base-Base interactions energy: -416.266 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.002 local terms energy: -159.966641 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -549.011298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.011298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.512403 (E_RNA) where: Base-Base interactions energy: -401.417 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.111 local terms energy: -147.984366 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -50.438 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: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -540.260356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.260356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.523021 (E_RNA) where: Base-Base interactions energy: -388.882 where: short stacking energy: -142.454 Base-Backbone interact. energy: 1.162 local terms energy: -152.803307 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -49.560 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: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -523.690404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.690404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.281110 (E_RNA) where: Base-Base interactions energy: -391.448 where: short stacking energy: -142.867 Base-Backbone interact. energy: -0.006 local terms energy: -132.826779 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -46.538 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: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -506.266813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.266813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.974924 (E_RNA) where: Base-Base interactions energy: -380.251 where: short stacking energy: -143.159 Base-Backbone interact. energy: -0.021 local terms energy: -126.703222 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -43.165 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: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -588.933903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.933903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.265492 (E_RNA) where: Base-Base interactions energy: -427.230 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.001 local terms energy: -163.196383 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -588.200005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.200005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.295811 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.001 local terms energy: -166.032449 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -52.124 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: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -572.951516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.951516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.392004 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.003 local terms energy: -156.297084 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -47.445 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: 481 Temperature: 1.050000 Total energy: -566.384349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.384349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.005994 (E_RNA) where: Base-Base interactions energy: -411.659 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.042 local terms energy: -155.304797 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.749 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: 481 Temperature: 1.100000 Total energy: -556.408220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.408220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.828507 (E_RNA) where: Base-Base interactions energy: -400.534 where: short stacking energy: -153.969 Base-Backbone interact. energy: -0.138 local terms energy: -156.155816 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -50.765 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: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -555.578687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.578687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.942351 (E_RNA) where: Base-Base interactions energy: -402.533 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.138 local terms energy: -153.271267 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -550.929174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.929174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.317966 (E_RNA) where: Base-Base interactions energy: -399.159 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.003 local terms energy: -152.156220 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -51.160 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: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -539.330370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.330370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.861903 (E_RNA) where: Base-Base interactions energy: -396.820 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.003 local terms energy: -143.039655 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -50.482 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: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -536.306511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.306511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.643862 (E_RNA) where: Base-Base interactions energy: -393.816 where: short stacking energy: -144.384 Base-Backbone interact. energy: -0.003 local terms energy: -142.825243 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -48.383 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: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -518.649513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.649513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.856355 (E_RNA) where: Base-Base interactions energy: -392.442 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.001 local terms energy: -126.413286 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -47.298 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: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -589.935424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.935424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.995923 (E_RNA) where: Base-Base interactions energy: -430.508 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.123 local terms energy: -159.364992 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -52.087 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: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -593.238374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.238374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.454189 (E_RNA) where: Base-Base interactions energy: -430.942 where: short stacking energy: -164.663 Base-Backbone interact. energy: 0.544 local terms energy: -163.056900 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -583.356556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.445796 (E_RNA) where: Base-Base interactions energy: -425.254 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.004 local terms energy: -158.187030 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -50.210 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: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -569.333330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.333330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.841034 (E_RNA) where: Base-Base interactions energy: -411.265 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.002 local terms energy: -158.573356 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -47.588 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: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -561.686497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.686497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.847977 (E_RNA) where: Base-Base interactions energy: -407.646 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.002 local terms energy: -154.334582 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -569.510873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.510873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.943854 (E_RNA) where: Base-Base interactions energy: -418.787 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.002 local terms energy: -151.154387 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -52.731 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: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -556.022372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.022372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.781061 (E_RNA) where: Base-Base interactions energy: -402.382 where: short stacking energy: -146.057 Base-Backbone interact. energy: -0.002 local terms energy: -154.397356 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -49.343 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: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -537.023282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.023282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.112283 (E_RNA) where: Base-Base interactions energy: -395.544 where: short stacking energy: -153.210 Base-Backbone interact. energy: -0.000 local terms energy: -142.567800 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -521.748116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.748116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.434977 (E_RNA) where: Base-Base interactions energy: -381.641 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.194 local terms energy: -141.599426 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -514.226778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.226778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.965389 (E_RNA) where: Base-Base interactions energy: -382.637 where: short stacking energy: -152.207 Base-Backbone interact. energy: 3.415 local terms energy: -135.742972 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -593.486146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.486146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.794405 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.002 local terms energy: -160.954379 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -50.108 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: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -585.060185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.060185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.613959 (E_RNA) where: Base-Base interactions energy: -420.987 where: short stacking energy: -164.845 Base-Backbone interact. energy: 1.649 local terms energy: -166.276015 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -581.393697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.393697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.624987 (E_RNA) where: Base-Base interactions energy: -423.133 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.002 local terms energy: -158.490685 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -565.595609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.595609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.305752 (E_RNA) where: Base-Base interactions energy: -409.775 where: short stacking energy: -156.272 Base-Backbone interact. energy: -0.002 local terms energy: -156.528245 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -49.282 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: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -566.218032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.218032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.648558 (E_RNA) where: Base-Base interactions energy: -406.225 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.001 local terms energy: -160.422263 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.389 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: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -557.418515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.418515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.771062 (E_RNA) where: Base-Base interactions energy: -409.021 where: short stacking energy: -152.424 Base-Backbone interact. energy: -0.024 local terms energy: -148.725354 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -48.906 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: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -556.364723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.364723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.977540 (E_RNA) where: Base-Base interactions energy: -403.146 where: short stacking energy: -159.139 Base-Backbone interact. energy: -0.043 local terms energy: -153.788443 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -519.919113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.919113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.184725 (E_RNA) where: Base-Base interactions energy: -384.333 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.001 local terms energy: -136.850120 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -526.077280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.077280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.395283 (E_RNA) where: Base-Base interactions energy: -382.205 where: short stacking energy: -148.795 Base-Backbone interact. energy: -0.001 local terms energy: -144.189156 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -536.102730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.102730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.285924 (E_RNA) where: Base-Base interactions energy: -394.128 where: short stacking energy: -146.860 Base-Backbone interact. energy: -0.043 local terms energy: -142.114866 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -50.404 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: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -591.124165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.124165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.333674 (E_RNA) where: Base-Base interactions energy: -426.157 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.001 local terms energy: -165.175442 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -52.772 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: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -586.796599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.796599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.196283 (E_RNA) where: Base-Base interactions energy: -425.732 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.001 local terms energy: -163.735096 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -572.683723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.683723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.906926 (E_RNA) where: Base-Base interactions energy: -416.143 where: short stacking energy: -159.161 Base-Backbone interact. energy: 0.107 local terms energy: -156.870754 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -50.903 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: 484 Temperature: 1.050000 Total energy: -567.395189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.395189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.597748 (E_RNA) where: Base-Base interactions energy: -418.545 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.006 local terms energy: -149.047453 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -48.452 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: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -564.628601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.628601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.157657 (E_RNA) where: Base-Base interactions energy: -410.463 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.001 local terms energy: -154.764553 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.529 (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: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -558.228719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.228719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.816584 (E_RNA) where: Base-Base interactions energy: -403.477 where: short stacking energy: -151.729 Base-Backbone interact. energy: -0.005 local terms energy: -155.334361 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -49.783 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: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -545.584037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.584037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.371198 (E_RNA) where: Base-Base interactions energy: -405.831 where: short stacking energy: -157.133 Base-Backbone interact. energy: -0.007 local terms energy: -140.532826 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -529.878194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.878194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.633087 (E_RNA) where: Base-Base interactions energy: -399.374 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.240 local terms energy: -131.018846 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -46.980 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: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -536.086328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.086328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.785264 (E_RNA) where: Base-Base interactions energy: -397.121 where: short stacking energy: -148.506 Base-Backbone interact. energy: -0.084 local terms energy: -139.898541 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -519.312498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.312498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.496424 (E_RNA) where: Base-Base interactions energy: -376.613 where: short stacking energy: -135.942 Base-Backbone interact. energy: -0.801 local terms energy: -142.082473 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -45.663 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: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -591.884723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.884723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.231562 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.157 local terms energy: -167.984100 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -585.847998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.847998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.211612 (E_RNA) where: Base-Base interactions energy: -424.437 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.001 local terms energy: -161.772862 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -48.335 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: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -576.435501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.435501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.703516 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -158.666 Base-Backbone interact. energy: -0.020 local terms energy: -156.382728 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -51.012 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: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -577.556449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.556449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.908756 (E_RNA) where: Base-Base interactions energy: -425.045 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.001 local terms energy: -152.862149 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -49.151 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: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -558.426571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.426571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.757195 (E_RNA) where: Base-Base interactions energy: -409.917 where: short stacking energy: -155.166 Base-Backbone interact. energy: -0.010 local terms energy: -148.830230 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -50.657 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: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -557.949995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.949995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.180733 (E_RNA) where: Base-Base interactions energy: -408.221 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.283 local terms energy: -150.311659 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -532.186386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.186386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.332182 (E_RNA) where: Base-Base interactions energy: -402.152 where: short stacking energy: -152.288 Base-Backbone interact. energy: -0.068 local terms energy: -130.111992 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -49.286 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: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -555.757424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.757424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.626098 (E_RNA) where: Base-Base interactions energy: -404.587 where: short stacking energy: -159.090 Base-Backbone interact. energy: -0.363 local terms energy: -151.675892 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -509.526618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.526618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.264149 (E_RNA) where: Base-Base interactions energy: -382.472 where: short stacking energy: -141.309 Base-Backbone interact. energy: -0.007 local terms energy: -127.785440 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -47.529 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: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -519.948305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.948305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.769989 (E_RNA) where: Base-Base interactions energy: -386.475 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.000 local terms energy: -134.294568 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -48.676 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: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -597.986276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.986276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.255702 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.001 local terms energy: -172.188988 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -51.045 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: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -594.427954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.427954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.895506 (E_RNA) where: Base-Base interactions energy: -421.992 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.001 local terms energy: -172.902253 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.359 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: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -581.357595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.357595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.483556 (E_RNA) where: Base-Base interactions energy: -422.806 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.242 local terms energy: -158.508167 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -571.489422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.489422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.441867 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.239 local terms energy: -158.954645 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -576.350122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.350122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434777 (E_RNA) where: Base-Base interactions energy: -428.944 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.002 local terms energy: -147.488667 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -49.767 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: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -549.511575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.511575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.023059 (E_RNA) where: Base-Base interactions energy: -408.411 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.048 local terms energy: -141.563483 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -48.641 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: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -553.052598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.052598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.453627 (E_RNA) where: Base-Base interactions energy: -416.458 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.005 local terms energy: -137.789173 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -543.744950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.744950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.072639 (E_RNA) where: Base-Base interactions energy: -394.272 where: short stacking energy: -151.590 Base-Backbone interact. energy: -0.005 local terms energy: -149.795752 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -529.873387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.873387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.719373 (E_RNA) where: Base-Base interactions energy: -392.120 where: short stacking energy: -152.163 Base-Backbone interact. energy: -0.001 local terms energy: -138.598990 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -47.982 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: 486 Temperature: 1.350000 Total energy: -496.847005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.847005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.247459 (E_RNA) where: Base-Base interactions energy: -377.688 where: short stacking energy: -134.342 Base-Backbone interact. energy: -0.928 local terms energy: -118.630843 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -43.236 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: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -592.720650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.720650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.894835 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.002 local terms energy: -168.518602 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -51.941 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: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -590.914503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.914503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.165394 (E_RNA) where: Base-Base interactions energy: -422.681 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.023 local terms energy: -168.461332 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -52.365 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: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -570.596766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.596766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.078510 (E_RNA) where: Base-Base interactions energy: -416.163 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.011 local terms energy: -154.904313 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -568.938213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.938213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.228043 (E_RNA) where: Base-Base interactions energy: -415.710 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.004 local terms energy: -153.513866 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -48.036 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: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -571.824113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.824113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.100926 (E_RNA) where: Base-Base interactions energy: -411.841 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.045 local terms energy: -161.881832 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -562.032548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.032548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.213199 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.293 local terms energy: -143.480242 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -559.834463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.834463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.241717 (E_RNA) where: Base-Base interactions energy: -409.856 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.016 local terms energy: -150.369101 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.685 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: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -538.728616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.728616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.763894 (E_RNA) where: Base-Base interactions energy: -396.815 where: short stacking energy: -153.834 Base-Backbone interact. energy: -0.003 local terms energy: -142.945843 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -49.360 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: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -541.199494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.199494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.785973 (E_RNA) where: Base-Base interactions energy: -394.402 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.003 local terms energy: -147.381654 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -460.464069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.464069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.690495 (E_RNA) where: Base-Base interactions energy: -352.187 where: short stacking energy: -133.375 Base-Backbone interact. energy: -0.029 local terms energy: -110.643105 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -588.864410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.864410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.218332 (E_RNA) where: Base-Base interactions energy: -425.158 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.001 local terms energy: -164.059538 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -585.905649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.905649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.502135 (E_RNA) where: Base-Base interactions energy: -424.643 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.000 local terms energy: -162.628785 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -579.959700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.959700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.515512 (E_RNA) where: Base-Base interactions energy: -421.091 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.005 local terms energy: -159.824070 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -563.640541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.640541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.242340 (E_RNA) where: Base-Base interactions energy: -410.134 where: short stacking energy: -154.760 Base-Backbone interact. energy: -0.004 local terms energy: -154.104700 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -51.918 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: 488 Temperature: 1.100000 Total energy: -556.995716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.995716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.320643 (E_RNA) where: Base-Base interactions energy: -412.211 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.001 local terms energy: -150.113141 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -549.033922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.033922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.557075 (E_RNA) where: Base-Base interactions energy: -402.577 where: short stacking energy: -146.079 Base-Backbone interact. energy: -0.033 local terms energy: -147.405620 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -555.071109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.071109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.710370 (E_RNA) where: Base-Base interactions energy: -399.140 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.046 local terms energy: -156.524960 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -49.050 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: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -539.009279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.009279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.504695 (E_RNA) where: Base-Base interactions energy: -396.126 where: short stacking energy: -147.901 Base-Backbone interact. energy: -0.016 local terms energy: -143.361944 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -552.329370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.329370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.667865 (E_RNA) where: Base-Base interactions energy: -399.600 where: short stacking energy: -153.831 Base-Backbone interact. energy: -0.005 local terms energy: -153.062093 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -46.465 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: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -457.636728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.636728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.871054 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -123.137 Base-Backbone interact. energy: 5.967 local terms energy: -114.314967 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -595.944823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.944823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.097623 (E_RNA) where: Base-Base interactions energy: -427.566 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.001 local terms energy: -168.531368 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -50.628 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: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -588.466131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.466131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.778907 (E_RNA) where: Base-Base interactions energy: -422.840 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.001 local terms energy: -166.759342 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -578.647191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.647191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.679148 (E_RNA) where: Base-Base interactions energy: -415.921 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.015 local terms energy: -162.743107 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -51.153 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: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -568.355454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.355454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.625703 (E_RNA) where: Base-Base interactions energy: -415.235 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.000 local terms energy: -153.655360 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -571.080400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.080400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.564436 (E_RNA) where: Base-Base interactions energy: -414.505 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.007 local terms energy: -157.052497 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -559.734601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.734601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.050201 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.002 local terms energy: -143.158735 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -49.733 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: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -538.542657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.542657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.858718 (E_RNA) where: Base-Base interactions energy: -410.887 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.149 local terms energy: -127.823344 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -47.928 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: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -538.340202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.340202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.509678 (E_RNA) where: Base-Base interactions energy: -394.822 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.002 local terms energy: -143.686012 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -47.460 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: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -539.143467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.143467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.996961 (E_RNA) where: Base-Base interactions energy: -392.583 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.001 local terms energy: -147.412505 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -49.912 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: 489 Temperature: 1.350000 Total energy: -487.829239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.829239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.516268 (E_RNA) where: Base-Base interactions energy: -373.684 where: short stacking energy: -136.740 Base-Backbone interact. energy: -0.116 local terms energy: -114.716787 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -38.565 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: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -589.847320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.847320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.925463 (E_RNA) where: Base-Base interactions energy: -424.769 where: short stacking energy: -162.540 Base-Backbone interact. energy: 0.371 local terms energy: -165.527290 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -48.817 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: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -596.210009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.210009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.786967 (E_RNA) where: Base-Base interactions energy: -428.424 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.001 local terms energy: -168.361700 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -584.231667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.231667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.585315 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.001 local terms energy: -164.071919 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -50.407 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: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -571.712223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.712223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.262418 (E_RNA) where: Base-Base interactions energy: -416.188 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.011 local terms energy: -157.332002 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -571.932304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.932304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.542098 (E_RNA) where: Base-Base interactions energy: -411.798 where: short stacking energy: -154.222 Base-Backbone interact. energy: -0.003 local terms energy: -160.741894 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -51.926 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: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -564.807432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.807432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.007678 (E_RNA) where: Base-Base interactions energy: -418.451 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.031 local terms energy: -146.525626 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -51.815 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: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -551.021080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.021080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.961935 (E_RNA) where: Base-Base interactions energy: -407.613 where: short stacking energy: -156.089 Base-Backbone interact. energy: -0.002 local terms energy: -144.346914 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -50.058 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: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -541.266687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.266687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.658176 (E_RNA) where: Base-Base interactions energy: -399.066 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.054 local terms energy: -142.538165 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -47.936 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: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -541.177854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.177854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.447817 (E_RNA) where: Base-Base interactions energy: -402.604 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.002 local terms energy: -138.842035 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -45.998 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: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -491.401704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.401704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.972363 (E_RNA) where: Base-Base interactions energy: -356.747 where: short stacking energy: -132.798 Base-Backbone interact. energy: 0.292 local terms energy: -135.517653 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -42.704 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: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -605.255145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.255145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.339989 (E_RNA) where: Base-Base interactions energy: -429.505 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.001 local terms energy: -175.834297 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -52.689 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: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -582.042311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.042311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.219803 (E_RNA) where: Base-Base interactions energy: -432.535 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.003 local terms energy: -149.680851 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -50.309 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: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -590.606829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.606829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.681544 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.123 local terms energy: -157.686924 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -52.222 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: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -572.536862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.536862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.998408 (E_RNA) where: Base-Base interactions energy: -407.956 where: short stacking energy: -156.737 Base-Backbone interact. energy: 0.197 local terms energy: -165.239469 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -51.076 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: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -551.478673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.478673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.775297 (E_RNA) where: Base-Base interactions energy: -403.939 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.575 local terms energy: -152.035587 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.774 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -560.901275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.901275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.009743 (E_RNA) where: Base-Base interactions energy: -414.152 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.003 local terms energy: -146.855495 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -49.049 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: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -549.419362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.419362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.692508 (E_RNA) where: Base-Base interactions energy: -400.383 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.021 local terms energy: -150.288085 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -551.126035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.126035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.669918 (E_RNA) where: Base-Base interactions energy: -395.665 where: short stacking energy: -148.698 Base-Backbone interact. energy: -0.000 local terms energy: -156.004204 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -49.200 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: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -526.547704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.547704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.110303 (E_RNA) where: Base-Base interactions energy: -389.701 where: short stacking energy: -151.652 Base-Backbone interact. energy: -0.002 local terms energy: -137.407329 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -486.639037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.639037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.980021 (E_RNA) where: Base-Base interactions energy: -358.103 where: short stacking energy: -132.982 Base-Backbone interact. energy: -0.090 local terms energy: -128.786865 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -42.877 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: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -590.554097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.554097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.864630 (E_RNA) where: Base-Base interactions energy: -422.041 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.001 local terms energy: -168.889127 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -591.923027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.923027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.127861 (E_RNA) where: Base-Base interactions energy: -433.229 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.000 local terms energy: -158.898352 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -52.135 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: 492 Temperature: 1.000000 Total energy: -583.973399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.973399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.426082 (E_RNA) where: Base-Base interactions energy: -424.841 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.576 local terms energy: -159.009401 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -50.763 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: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -579.701155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.701155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.087527 (E_RNA) where: Base-Base interactions energy: -419.906 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.001 local terms energy: -160.181010 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -559.145451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.145451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.650381 (E_RNA) where: Base-Base interactions energy: -403.879 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.123 local terms energy: -155.649227 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -553.959246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.959246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.081650 (E_RNA) where: Base-Base interactions energy: -404.286 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.588 local terms energy: -151.124031 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -552.643296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.643296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.009916 (E_RNA) where: Base-Base interactions energy: -402.302 where: short stacking energy: -153.551 Base-Backbone interact. energy: -0.006 local terms energy: -150.701234 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -50.274 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: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -536.612592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.612592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.051800 (E_RNA) where: Base-Base interactions energy: -402.478 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.009 local terms energy: -134.564102 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -47.365 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: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -503.733700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.733700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.293485 (E_RNA) where: Base-Base interactions energy: -385.341 where: short stacking energy: -139.126 Base-Backbone interact. energy: -0.392 local terms energy: -118.560472 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -520.383842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.383842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.178005 (E_RNA) where: Base-Base interactions energy: -381.260 where: short stacking energy: -148.504 Base-Backbone interact. energy: -0.124 local terms energy: -139.794385 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -45.989 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: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -594.241746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.241746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.409760 (E_RNA) where: Base-Base interactions energy: -432.085 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.001 local terms energy: -162.324549 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -49.825 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: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -592.463466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.463466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.862613 (E_RNA) where: Base-Base interactions energy: -427.307 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.004 local terms energy: -165.551781 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -577.581051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.581051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.738754 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.007 local terms energy: -163.033211 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.834 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: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -576.658922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.658922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.999580 (E_RNA) where: Base-Base interactions energy: -416.954 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.001 local terms energy: -160.045013 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -49.181 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: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -561.010838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.010838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.334601 (E_RNA) where: Base-Base interactions energy: -415.661 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.002 local terms energy: -145.670764 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -561.457941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.457941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.792693 (E_RNA) where: Base-Base interactions energy: -408.157 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.001 local terms energy: -153.634250 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -52.424 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: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -550.720254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.720254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.826904 (E_RNA) where: Base-Base interactions energy: -403.116 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.041 local terms energy: -147.820826 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -508.763101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.763101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.774781 (E_RNA) where: Base-Base interactions energy: -376.739 where: short stacking energy: -138.778 Base-Backbone interact. energy: 1.882 local terms energy: -135.917158 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -531.531888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.531888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.950444 (E_RNA) where: Base-Base interactions energy: -396.755 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.002 local terms energy: -135.193877 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -529.184011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.184011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.446599 (E_RNA) where: Base-Base interactions energy: -381.963 where: short stacking energy: -144.896 Base-Backbone interact. energy: -0.124 local terms energy: -147.359394 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -49.354 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: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -593.552859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.552859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.855611 (E_RNA) where: Base-Base interactions energy: -420.964 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.001 local terms energy: -172.906148 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -594.197225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.197225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.340793 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.000 local terms energy: -167.025138 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -51.146 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: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -594.692132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.692132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.794790 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.002 local terms energy: -164.630804 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -573.901270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.901270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.031931 (E_RNA) where: Base-Base interactions energy: -420.680 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.001 local terms energy: -153.351292 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -50.911 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: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -560.685849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.685849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.198808 (E_RNA) where: Base-Base interactions energy: -414.814 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.001 local terms energy: -146.384198 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -560.063072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.063072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.305019 (E_RNA) where: Base-Base interactions energy: -409.308 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.280 local terms energy: -150.717194 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.773 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -556.296035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.296035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.765507 (E_RNA) where: Base-Base interactions energy: -406.267 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.202 local terms energy: -150.296835 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -494.829951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.829951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.494915 (E_RNA) where: Base-Base interactions energy: -374.128 where: short stacking energy: -136.899 Base-Backbone interact. energy: -0.071 local terms energy: -123.296133 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -538.610133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.610133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.253942 (E_RNA) where: Base-Base interactions energy: -398.845 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.001 local terms energy: -140.407824 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -516.288672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.288672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.870262 (E_RNA) where: Base-Base interactions energy: -377.899 where: short stacking energy: -142.496 Base-Backbone interact. energy: -0.009 local terms energy: -138.962848 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -45.287 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: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -590.115151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.115151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.800364 (E_RNA) where: Base-Base interactions energy: -424.919 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.003 local terms energy: -165.879075 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -594.107645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.107645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.318027 (E_RNA) where: Base-Base interactions energy: -427.151 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.000 local terms energy: -167.166360 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -51.559 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: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -590.117252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.117252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.629641 (E_RNA) where: Base-Base interactions energy: -422.805 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.000 local terms energy: -167.824570 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -561.642978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.642978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212313 (E_RNA) where: Base-Base interactions energy: -410.084 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.354 local terms energy: -151.774284 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -48.292 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: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -562.170183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.170183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.569116 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.595 local terms energy: -153.443142 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.030 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: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -566.499627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.499627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.898806 (E_RNA) where: Base-Base interactions energy: -422.282 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.005 local terms energy: -144.612353 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -560.160113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.160113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.460952 (E_RNA) where: Base-Base interactions energy: -408.228 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.364 local terms energy: -151.868569 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -50.095 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: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -548.756193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.756193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.286343 (E_RNA) where: Base-Base interactions energy: -399.243 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.002 local terms energy: -150.259409 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -483.251157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.251157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.717522 (E_RNA) where: Base-Base interactions energy: -355.197 where: short stacking energy: -136.439 Base-Backbone interact. energy: -0.591 local terms energy: -130.108194 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -525.020271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.020271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.900186 (E_RNA) where: Base-Base interactions energy: -392.460 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.284 local terms energy: -133.156349 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -595.166378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.166378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.880559 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.284 local terms energy: -168.817477 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -587.246455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.246455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.555157 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.017 local terms energy: -162.245238 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -50.662 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: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -589.340170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.340170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.613266 (E_RNA) where: Base-Base interactions energy: -424.575 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.001 local terms energy: -165.038169 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -50.762 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: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -576.933781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.933781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.821149 (E_RNA) where: Base-Base interactions energy: -417.677 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.001 local terms energy: -160.142703 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -47.319 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: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -571.386145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.386145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.582810 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.003 local terms energy: -149.004629 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -559.134675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.134675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.059493 (E_RNA) where: Base-Base interactions energy: -411.134 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.590 local terms energy: -148.335390 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -559.584755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.584755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.770617 (E_RNA) where: Base-Base interactions energy: -405.723 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.001 local terms energy: -154.045979 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -51.141 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: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -547.917539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.917539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.678518 (E_RNA) where: Base-Base interactions energy: -392.266 where: short stacking energy: -153.613 Base-Backbone interact. energy: -0.001 local terms energy: -156.505247 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -526.285905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.285905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.912276 (E_RNA) where: Base-Base interactions energy: -393.323 where: short stacking energy: -149.482 Base-Backbone interact. energy: -0.011 local terms energy: -133.578463 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -49.140 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: 496 Temperature: 1.350000 Total energy: -477.355407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.355407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.365584 (E_RNA) where: Base-Base interactions energy: -354.713 where: short stacking energy: -131.139 Base-Backbone interact. energy: -0.004 local terms energy: -125.649288 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -44.100 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: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -592.200707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.200707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.982282 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.005 local terms energy: -166.325892 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -585.476637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.476637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.924198 (E_RNA) where: Base-Base interactions energy: -422.573 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.003 local terms energy: -163.347938 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -49.266 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: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -577.385213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.385213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.636162 (E_RNA) where: Base-Base interactions energy: -418.563 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.001 local terms energy: -160.481099 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.251 (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: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -577.632362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.632362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.854098 (E_RNA) where: Base-Base interactions energy: -420.035 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.003 local terms energy: -157.815751 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -49.144 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: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -576.338998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.338998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.152266 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.005 local terms energy: -160.821390 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -556.316205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.316205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.572016 (E_RNA) where: Base-Base interactions energy: -405.406 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.004 local terms energy: -151.162105 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -50.578 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: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -546.353796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.353796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.575027 (E_RNA) where: Base-Base interactions energy: -399.692 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.002 local terms energy: -146.881384 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -45.861 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: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -540.953592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.953592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.273121 (E_RNA) where: Base-Base interactions energy: -404.858 where: short stacking energy: -153.867 Base-Backbone interact. energy: -0.240 local terms energy: -136.175355 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -47.830 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: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -523.162322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.162322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.623700 (E_RNA) where: Base-Base interactions energy: -391.759 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.012 local terms energy: -134.183307 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -484.547851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.547851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.280633 (E_RNA) where: Base-Base interactions energy: -362.891 where: short stacking energy: -129.836 Base-Backbone interact. energy: -0.046 local terms energy: -122.343716 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -38.340 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: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -584.106924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.106924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.229146 (E_RNA) where: Base-Base interactions energy: -426.136 where: short stacking energy: -164.661 Base-Backbone interact. energy: -0.001 local terms energy: -158.092404 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.129 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: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -589.875204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.875204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.120479 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -166.041 Base-Backbone interact. energy: 0.370 local terms energy: -163.742522 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -580.298466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.298466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.447882 (E_RNA) where: Base-Base interactions energy: -423.082 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.003 local terms energy: -157.363072 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -578.712207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.712207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.028532 (E_RNA) where: Base-Base interactions energy: -421.307 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.001 local terms energy: -157.720724 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -50.940 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: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -569.086686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.086686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.497020 (E_RNA) where: Base-Base interactions energy: -413.798 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.010 local terms energy: -155.688909 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -546.960871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.960871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.353235 (E_RNA) where: Base-Base interactions energy: -401.608 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.034 local terms energy: -145.711304 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.499 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: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -551.570871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.570871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.477969 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.001 local terms energy: -147.920321 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -545.558265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.558265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.039650 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.125 local terms energy: -139.346805 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -529.293347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.293347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.761694 (E_RNA) where: Base-Base interactions energy: -397.571 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.004 local terms energy: -133.512834 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -455.582701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.582701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.883128 (E_RNA) where: Base-Base interactions energy: -341.702 where: short stacking energy: -124.396 Base-Backbone interact. energy: -0.171 local terms energy: -116.010284 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -587.845071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.845071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.923811 (E_RNA) where: Base-Base interactions energy: -427.511 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.001 local terms energy: -160.411103 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -49.154 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: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -578.453175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.453175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.510590 (E_RNA) where: Base-Base interactions energy: -426.331 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.009 local terms energy: -153.170687 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -580.364115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.364115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.454041 (E_RNA) where: Base-Base interactions energy: -419.928 where: short stacking energy: -158.248 Base-Backbone interact. energy: -0.158 local terms energy: -160.528075 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -572.049209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.049209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.238114 (E_RNA) where: Base-Base interactions energy: -410.957 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.001 local terms energy: -161.280317 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -566.176806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.176806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.670750 (E_RNA) where: Base-Base interactions energy: -415.080 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.009 local terms energy: -151.581274 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -50.514 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: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -549.964035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.964035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.650717 (E_RNA) where: Base-Base interactions energy: -404.429 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.005 local terms energy: -146.217420 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -50.442 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: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -544.740267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.740267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.016101 (E_RNA) where: Base-Base interactions energy: -394.487 where: short stacking energy: -143.398 Base-Backbone interact. energy: -0.004 local terms energy: -150.524552 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -47.398 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: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -543.824825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.824825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.194391 (E_RNA) where: Base-Base interactions energy: -404.012 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.002 local terms energy: -140.180714 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -49.963 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: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -532.631709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.631709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.584071 (E_RNA) where: Base-Base interactions energy: -388.963 where: short stacking energy: -147.087 Base-Backbone interact. energy: -0.191 local terms energy: -144.430020 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -479.449518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.449518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.810664 (E_RNA) where: Base-Base interactions energy: -365.507 where: short stacking energy: -126.529 Base-Backbone interact. energy: 0.672 local terms energy: -114.975731 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -36.578 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: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -595.870182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.870182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.981682 (E_RNA) where: Base-Base interactions energy: -430.659 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.000 local terms energy: -165.322072 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -47.685 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: 500 Temperature: 0.950000 Total energy: -581.937576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.937576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.886971 (E_RNA) where: Base-Base interactions energy: -417.429 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.003 local terms energy: -165.531017 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -578.748291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.748291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.166348 (E_RNA) where: Base-Base interactions energy: -422.632 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.004 local terms energy: -156.530327 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -48.211 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: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -579.246388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.246388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.828954 (E_RNA) where: Base-Base interactions energy: -418.354 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.001 local terms energy: -161.474645 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -50.908 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: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -567.256094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.256094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.571715 (E_RNA) where: Base-Base interactions energy: -411.089 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.004 local terms energy: -156.478989 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -51.873 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: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -551.577359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.577359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.786434 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -161.912 Base-Backbone interact. energy: -0.054 local terms energy: -142.203922 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -49.372 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: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -550.434503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.434503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.467950 (E_RNA) where: Base-Base interactions energy: -410.750 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.005 local terms energy: -139.713287 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -539.817118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.817118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.683993 (E_RNA) where: Base-Base interactions energy: -388.699 where: short stacking energy: -145.524 Base-Backbone interact. energy: -0.006 local terms energy: -151.978246 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -47.987 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: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -541.683742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.683742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.149229 (E_RNA) where: Base-Base interactions energy: -396.890 where: short stacking energy: -150.280 Base-Backbone interact. energy: -0.003 local terms energy: -145.256324 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -459.002782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.002782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.147314 (E_RNA) where: Base-Base interactions energy: -340.515 where: short stacking energy: -126.157 Base-Backbone interact. energy: 0.811 local terms energy: -120.443261 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -36.870 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: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -586.909024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.909024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.322572 (E_RNA) where: Base-Base interactions energy: -419.613 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.001 local terms energy: -167.708427 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -51.174 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: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -583.651268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.651268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.850240 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.042 local terms energy: -170.425161 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -50.630 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: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -576.762082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.762082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.889191 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -155.581 Base-Backbone interact. energy: -0.002 local terms energy: -157.043787 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -47.779 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: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -575.307514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.307514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.485884 (E_RNA) where: Base-Base interactions energy: -412.242 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.000 local terms energy: -163.243504 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -51.373 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: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -565.691825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.691825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.784044 (E_RNA) where: Base-Base interactions energy: -421.883 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.000 local terms energy: -143.900995 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -49.309 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: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -556.728099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.728099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.309885 (E_RNA) where: Base-Base interactions energy: -407.876 where: short stacking energy: -157.716 Base-Backbone interact. energy: -0.002 local terms energy: -149.432415 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -539.846973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.846973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.688214 (E_RNA) where: Base-Base interactions energy: -394.201 where: short stacking energy: -146.663 Base-Backbone interact. energy: 2.278 local terms energy: -149.516193 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -553.313793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.313793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.395749 (E_RNA) where: Base-Base interactions energy: -407.106 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.010 local terms energy: -147.280195 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -530.931831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.931831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.144400 (E_RNA) where: Base-Base interactions energy: -401.120 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.284 local terms energy: -129.740129 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -47.880 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: 10, replica: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -453.478196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.478196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.405447 (E_RNA) where: Base-Base interactions energy: -345.568 where: short stacking energy: -120.252 Base-Backbone interact. energy: -0.088 local terms energy: -114.060556 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14800111 moves confirmed later: 15007383 all moves confirmed: 29807494 percent of confirmed moves: 3.725937 current total energy: -573.564914 recalc. total energy: -573.564914 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14171034 moves confirmed later: 14355616 all moves confirmed: 28526650 percent of confirmed moves: 3.565831 current total energy: -528.813049 recalc. total energy: -528.813049 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14260787 moves confirmed later: 14457551 all moves confirmed: 28718338 percent of confirmed moves: 3.589792 current total energy: -546.929796 recalc. total energy: -546.929796 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 17170855 moves confirmed later: 17419974 all moves confirmed: 34590829 percent of confirmed moves: 4.323854 current total energy: -523.582376 recalc. total energy: -523.582376 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14344574 moves confirmed later: 14537458 all moves confirmed: 28882032 percent of confirmed moves: 3.610254 current total energy: -524.922747 recalc. total energy: -524.922747 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14263186 moves confirmed later: 14464011 all moves confirmed: 28727197 percent of confirmed moves: 3.590900 current total energy: -516.000815 recalc. total energy: -516.000815 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 15144732 moves confirmed later: 15353451 all moves confirmed: 30498183 percent of confirmed moves: 3.812273 current total energy: -495.577828 recalc. total energy: -495.577828 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14547595 moves confirmed later: 14752711 all moves confirmed: 29300306 percent of confirmed moves: 3.662538 current total energy: -492.839011 recalc. total energy: -492.839011 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 15307332 moves confirmed later: 15529553 all moves confirmed: 30836885 percent of confirmed moves: 3.854611 current total energy: -431.199571 recalc. total energy: -431.199571 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 15488417 moves confirmed later: 15713083 all moves confirmed: 31201500 percent of confirmed moves: 3.900187 current total energy: -416.708402 recalc. total energy: -416.708402 out arg RESULTS//1/H33-240316de_01 Time of doing 8000000 iterations: 5456.693 seconds